lig_smiles large_string | lig_file large_string | standard_type large_string | standard_relation large_string | standard_value float64 | standard_units large_string | pchembl_value float64 | active large_string | uniprot large_string | pocket large_string | ex_rec_file large_string | ex_rec_pdb large_string | ex_rec_pocket_file large_string | num_pocket_residues int64 | pocket_center_x float64 | pocket_center_y float64 | pocket_center_z float64 | pocket_size_x float64 | pocket_size_y float64 | pocket_size_z float64 | lig_cluster int64 | rec_cluster int64 | split large_string | sna bool | dataset_source large_string | protein_id large_string | ligand_smiles large_string | path large_string | source_set large_string | label int8 | sample_id large_string | gnina_score float64 | glide_score float64 | vina_score float64 | ligand_fingerprint unknown | hbd int64 | hba int64 | tpsa float64 | molecular_weight float64 | rotatable_bonds int64 | ring_count int64 | aromatic_ring_count int64 | lipinski_compliant bool | verber_compliant bool | scaffold large_string | protein_fingerprint unknown | protein_seq_ohe large list | esm_embedding large list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 | chembl_structures/mol_303882.sdf | IC50 | = | 2,786 | nM | 5.55 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 471 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1 | BayesBindMLV1.5/chembl_structures/mol_303882.sdf | measured | 1 | bayesbind::false::val::0 | 5.501712 | 4.46673 | 8 | "4P///wAIAAA3AAAAChA0TIRgRgAOkBRyBgKEGloVAAokJgRcDmpMGBgSOBwQAHokAh4qCioEfs4syHiEdAjFAEasVgjaHg==" | 2 | 7 | 113.01 | 396.446 | 6 | 3 | 1 | true | true | O=C(Cc1cccs1)NC1C(=O)N2C=CCSC12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1 | chembl_structures/mol_128278.sdf | IC50 | = | 6,955 | nM | 5.16 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 49 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1 | BayesBindMLV1.5/chembl_structures/mol_128278.sdf | measured | 1 | bayesbind::false::val::1 | 5.517949 | 4.47788 | 8.6 | "4P///wAIAAA1AAAAHBJuRiQ6PCYc2oIEJFqcDEpkME5KDFwQKjIUZBCSHj4lAMZsOhSwNhhaKroECDw21hxWUgZaTA==" | 0 | 6 | 66.69 | 411.936 | 5 | 3 | 2 | true | true | O=C(CSc1ccsc1)N1CCN(c2ccccc2)CC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | chembl_structures/mol_253027.sdf | IC50 | = | 4,946 | nM | 5.31 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 113 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | BayesBindMLV1.5/chembl_structures/mol_253027.sdf | measured | 1 | bayesbind::false::val::2 | 5.382728 | 3.26435 | 8.1 | "4P///wAIAAArAAAABBY0TNwIWJoKMB4OEG0AWoAKJE5SVAxGchIcELhgFH7O9r4GrAjFAAp2cFagYg==" | 1 | 4 | 66.48 | 364.492 | 5 | 3 | 2 | true | true | O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F | chembl_structures/mol_177904.sdf | IC50 | = | 7,855 | nM | 5.11 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 22 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cc(F)ccc1F | BayesBindMLV1.5/chembl_structures/mol_177904.sdf | measured | 1 | bayesbind::false::val::3 | 5.627923 | 5.47198 | 8.7 | "4P///wAIAAAoAAAAUkAKHQA4kjwJAKEAYB4YnIZCiLUACCBIGG0AAiIMBEI+FJiEIiiegi5AVhQmxg==" | 1 | 3 | 63.24 | 404.232 | 5 | 2 | 2 | true | true | O=C(CCS(=O)(=O)c1ccccc1)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3[nH]c(O)nc3c2)cc1 | chembl_structures/mol_307771.sdf | IC50 | = | 3,260 | nM | 5.49 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 474 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccc(/C=C(\C#N)C(=O)Nc2ccc3[nH]c(O)nc3c2)cc1 | BayesBindMLV1.5/chembl_structures/mol_307771.sdf | measured | 1 | bayesbind::false::val::4 | 5.298114 | 2.10993 | 8.3 | "4P///wAIAAAzAAAAMrpOJggMCQBqAnEA5C4mACx8EBgGLhICCDSKBNgqIgoURARykr4GXQBWKjkAAAaCTCJWKixMPhw=" | 3 | 5 | 111.03 | 334.335 | 4 | 3 | 3 | true | true | O=C(C=Cc1ccccc1)Nc1ccc2[nH]cnc2c1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(N/N=C\C=C\c1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1 | chembl_structures/mol_198886.sdf | IC50 | = | 2,957 | nM | 5.53 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 205 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(N/N=C\C=C\c1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1 | BayesBindMLV1.5/chembl_structures/mol_198886.sdf | measured | 1 | bayesbind::false::val::5 | 5.551208 | 5.09519 | 9.9 | "4P///wAIAAA1AAAAfhQa5ADiBm4sPFIW3mYKSjwUJD4gBAoqJiYo+QAAMi4aDj4MQrRu7Co5ASpWeBYKMiIQEm4WJDA=" | 2 | 4 | 83.28 | 356.385 | 5 | 4 | 4 | true | true | O=C(NN=CC=Cc1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1 | chembl_structures/mol_293990.sdf | IC50 | = | 12,147 | nM | 4.92 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 404 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1 | BayesBindMLV1.5/chembl_structures/mol_293990.sdf | measured | 0 | bayesbind::false::val::6 | 5.239731 | 2.62989 | 8.2 | "4P///wAIAAAkAAAAAlAO3moGMQA2hDrGfjANAKhCOJB2flw0ZQAICpkBVJAWWCgAHk5Whnw=" | 2 | 3 | 66.4 | 287.34 | 3 | 3 | 2 | true | true | O=C(Nc1cc2c(s1)CCC2)c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
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0.012002703733742237,
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0.025143958628177643,
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0.102821864... |
COc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(C)cc1 | chembl_structures/mol_213991.sdf | IC50 | = | 5,167 | nM | 5.29 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 232 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(C)cc1 | BayesBindMLV1.5/chembl_structures/mol_213991.sdf | measured | 1 | bayesbind::false::val::7 | 6.324639 | 3.28926 | 8 | "4P///wAIAAAzAAAAUkzoShoKfhog9prCCkwmjhISDjJOvp48fhwsEEIBACI6bhJSIgB8pko2kGIUQAQKDhYuXjo=" | 1 | 5 | 88.85 | 414.483 | 8 | 3 | 3 | true | true | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1 | chembl_structures/mol_195672.sdf | IC50 | = | 6,254 | nM | 5.2 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 89 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1 | BayesBindMLV1.5/chembl_structures/mol_195672.sdf | measured | 1 | bayesbind::false::val::8 | 5.006533 | 4.06401 | 8.1 | "4P///wAIAAAcAAAAAhEBjhRAEjayPQEKSoUCkBYkPihy0QBGdv5ihiYOVpy5AA==" | 0 | 3 | 47.28 | 238.242 | 1 | 3 | 2 | true | true | O=C1C(=Cc2ccco2)C(=O)c2ccccc21 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 | chembl_structures/mol_339798.sdf | IC50 | = | 4,480 | nM | 5.35 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 487 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 | BayesBindMLV1.5/chembl_structures/mol_339798.sdf | measured | 1 | bayesbind::false::val::9 | 4.775991 | 5.33261 | 8.6 | "4P///wAIAAA6AAAACix8dJgKApw4RBACZB4aosIEKiQGNDZMHF4GhBAAeihWUlwkNBZSFhysGnQCHmRMJpotAIoiVghSElw0" | 4 | 9 | 158.21 | 395.422 | 5 | 3 | 1 | true | false | N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1 | null | [
0.07662835249042145,
0.022988505747126436,
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0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
C=Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 | chembl_structures/mol_302268.sdf | IC50 | = | 22,166 | nM | 4.65 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 462 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | C=Cc1ccc(C(=O)N2CCCC(CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1 | BayesBindMLV1.5/chembl_structures/mol_302268.sdf | measured | 0 | bayesbind::false::val::10 | 5.791251 | 3.09534 | 9.1 | "4P///wAIAAA4AAAAMgZkSQA1ABA4TAIEQBg6BO5WWChcMFxcEFIkGAQMEHaEJi5GslAGEghmHDYuBgRoMG5maOYMVmRQLhw=" | 0 | 4 | 56.75 | 432.568 | 6 | 4 | 2 | true | true | O=C(CCC1CCCN(C(=O)c2ccccc2)C1)N1CCN(c2ccccn2)CC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1ccc2cc3c(N)nn(C(=O)c4cccc([N+](=O)[O-])c4)c3nc2c1 | chembl_structures/mol_268785.sdf | IC50 | = | 4,349 | nM | 5.36 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 222 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccc2cc3c(N)nn(C(=O)c4cccc([N+](=O)[O-])c4)c3nc2c1 | BayesBindMLV1.5/chembl_structures/mol_268785.sdf | measured | 1 | bayesbind::false::val::11 | 5.370811 | 4.42427 | 9.9 | "4P///wAIAAA2AAAALQHsbjSYHQAuDlgmBEQ2MjwEQnZqRBwiPA4Aki6ceggeLAiOAhRCPpICpmp0WiI2GAQsHgwQGEow" | 1 | 7 | 126.17 | 363.333 | 3 | 4 | 4 | true | true | O=C(c1ccccc1)n1ncc2cc3ccccc3nc21 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1 | chembl_structures/mol_303457.sdf | IC50 | = | 7,340 | nM | 5.13 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 33 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1 | BayesBindMLV1.5/chembl_structures/mol_303457.sdf | measured | 1 | bayesbind::false::val::12 | 5.495771 | 4.17258 | 7.9 | "4P///wAIAAArAAAABExMokj6MB4oUJYkeoAKJPgMpEYOAByIEKJSBQBUbDBGRAZQThR6IgS89FYJAA==" | 1 | 5 | 75.71 | 372.512 | 5 | 3 | 1 | true | true | O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NC1CCCCC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1 | chembl_structures/mol_229091.sdf | IC50 | = | 4,802 | nM | 5.32 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 2 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1 | BayesBindMLV1.5/chembl_structures/mol_229091.sdf | measured | 1 | bayesbind::false::val::13 | 5.903543 | 7.20711 | 9.1 | "4P///wAIAAA3AAAAUkwgrAAKLnJQlFQuDQB6MCQQzjZOBAAUFEIWtmAOUgwMXGLONAIEcCpYbD7wQIJwPBhqDAxWBhQG" | 2 | 5 | 86.71 | 438.53 | 7 | 3 | 2 | true | true | O=C(CCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1 | chembl_structures/mol_198983.sdf | IC50 | = | 1,894 | nM | 5.72 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 197 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1 | BayesBindMLV1.5/chembl_structures/mol_198983.sdf | measured | 1 | bayesbind::false::val::14 | 5.359369 | 2.7793 | 8.4 | "4P///wAIAAA5AAAAthJMVgxkHQAGXDh8ElgyEEwKLC5AjASAZA4ACGQyAgQgIgQ2HAwMIiAOFExtABpYDD4iBQAW+oJwVqIkOg==" | 2 | 5 | 114.09 | 396.447 | 5 | 3 | 1 | true | true | c1ccc(C2=NOC3(CCNC3)C2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 | chembl_structures/mol_339800.sdf | IC50 | = | 3,198 | nM | 5.5 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 488 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2 | BayesBindMLV1.5/chembl_structures/mol_339800.sdf | measured | 1 | bayesbind::false::val::15 | 6.021848 | -10,000 | 7 | "4P///wAIAABBAAAAbDIQbgLASA4QMBQ0HAIUCiJ4bHB+CiImAHg8BCCSWAkAPAAOUDBGLBQGAOwsBlZBAHEADhZWHCoqAiJWEB4QJCoIDCQw" | 0 | 6 | 96.43 | 415.449 | 6 | 4 | 3 | true | true | C(=C1CCc2cc3ccccc3nc21)c1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1 | chembl_structures/mol_254646.sdf | IC50 | = | 6,077 | nM | 5.22 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 314 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1 | BayesBindMLV1.5/chembl_structures/mol_254646.sdf | measured | 1 | bayesbind::false::val::16 | 6.023695 | 3.64583 | 8.5 | "4P///wAIAAAyAAAAoKJIQrAEMB5QbFIkeoAKJBYOLFIoJAwuEqgOABx0XmitAHhIMEZEBjYYHDA2fMKUXla2TA==" | 0 | 7 | 79.39 | 465.597 | 6 | 4 | 2 | true | true | O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2ccccc2)CC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12 | chembl_structures/mol_163736.sdf | IC50 | = | 5,097 | nM | 5.29 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 48 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12 | BayesBindMLV1.5/chembl_structures/mol_163736.sdf | measured | 1 | bayesbind::false::val::17 | 5.439337 | 3.89917 | 7.4 | "4P///wAIAAAwAAAAEI5QlrYIphSoFtAAcgoU7gwIDngM0JgqEBBYABBcQqYeLiwsUAEAwQA0NmIiBEQKEIBw" | 1 | 3 | 55.13 | 322.408 | 7 | 3 | 3 | true | true | c1coc(-c2ccc3ccccc3n2)c1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1cc2c(cc1NC(=O)CSc1nc3ccccc3[nH]1)oc1ccccc12 | chembl_structures/mol_166088.sdf | IC50 | = | 17,098 | nM | 4.77 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 130 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1cc2c(cc1NC(=O)CSc1nc3ccccc3[nH]1)oc1ccccc12 | BayesBindMLV1.5/chembl_structures/mol_166088.sdf | measured | 0 | bayesbind::false::val::18 | 5.9363 | 3.76994 | 10.1 | "4P///wAIAAA4AAAAUkxGBAUATmYCMBI2AQDCIApM3kJCPQBKADoQIBoIJFwwIgRYJlwslGQ6SDxWWGYIQDAOTCJWPBQUCASK" | 2 | 5 | 80.15 | 403.463 | 5 | 5 | 5 | false | true | O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)oc1ccccc12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1 | chembl_structures/mol_166147.sdf | IC50 | = | 8,386 | nM | 5.08 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 131 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCO)NCc1ccco1 | BayesBindMLV1.5/chembl_structures/mol_166147.sdf | measured | 1 | bayesbind::false::val::19 | 5.935079 | 5.24159 | 8.8 | "4P///wAIAAA7AAAAUkxGHDxEDiBAFF4kBgZICpgWADpwsAokjk4cCJpIEAZS3HAMHD4SLvYsqk4WThxkPIgmCtAiMCQQDjCw" | 2 | 7 | 97.36 | 415.496 | 7 | 4 | 4 | true | true | O=C(CSc1nc2c(sc3ccccc32)c(=O)[nH]1)NCc1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(O)nc2c1C#N | chembl_structures/mol_293019.sdf | IC50 | = | 4,492 | nM | 5.35 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 255 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(O)nc2c1C#N | BayesBindMLV1.5/chembl_structures/mol_293019.sdf | measured | 1 | bayesbind::false::val::20 | 6.047646 | 4.53682 | -1,000 | "4P///wAIAAA4AAAAUkwkIAQWCjAEXgT4ICa1ABCwDh4AXIYgEHTuKiYmnB6ObQAGDH5OFHZGCDJiDjwCMg5yTCIAVDwUPHI=" | 3 | 7 | 106.24 | 405.888 | 4 | 3 | 3 | true | true | O=C(CSc1cc2ncccc2s1)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCc1ccc(NC(=O)C[S+]([O-])CC(=O)NCCCc2ccccc2)cc1 | chembl_structures/mol_319651.sdf | IC50 | = | 7,618 | nM | 5.12 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 271 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCc1ccc(NC(=O)C[S+]([O-])CC(=O)NCCCc2ccccc2)cc1 | BayesBindMLV1.5/chembl_structures/mol_319651.sdf | measured | 1 | bayesbind::false::val::21 | 5.516572 | 4.36853 | 8.9 | "4P///wAIAAArAAAAUkyAWgrAHmY0kliwaBQKXi6GRgBwmAh6FhAUFH5cVkrE5QJuBlggcAQ0DgoJAA==" | 2 | 3 | 81.26 | 386.517 | 10 | 2 | 2 | true | true | O=C(C[SH+]CC(=O)Nc1ccccc1)NCCCc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc12 | chembl_structures/mol_294471.sdf | IC50 | = | 2,166 | nM | 5.66 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 19 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc12 | BayesBindMLV1.5/chembl_structures/mol_294471.sdf | measured | 1 | bayesbind::false::val::22 | 5.974382 | 7.19599 | 9.1 | "4P///wAIAAAzAAAAoBpM7HoUUCw1ADo6CGoKKCIGIDgIcIZMHkS2oQDCMA4sOlIeJLI0ghQCTBQGBhBUnlYUUn4a" | 1 | 4 | 76.74 | 390.794 | 5 | 3 | 3 | true | true | O=c1ccc2ccc(OCc3ccccc3)cc2o1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)ccc12 | chembl_structures/mol_124831.sdf | IC50 | = | 2,895 | nM | 5.54 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 38 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCc4ccccc4C3)ccc12 | BayesBindMLV1.5/chembl_structures/mol_124831.sdf | measured | 1 | bayesbind::false::val::23 | 5.985722 | -10,000 | 10.6 | "4P///wAIAAA2AAAASC4mcKgmfBAOpu72CkweDHwyQjIOZBCSXjxYgkjwLI4eFigyEIbOMAgWYgQIPEIaADg4Mj4ITA==" | 0 | 5 | 68.98 | 415.445 | 4 | 5 | 4 | true | true | O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N1CCc2ccccc2C1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c1 | chembl_structures/mol_167664.sdf | IC50 | = | 4,620 | nM | 5.33 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 3 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c1 | BayesBindMLV1.5/chembl_structures/mol_167664.sdf | measured | 1 | bayesbind::false::val::24 | 5.584579 | 8.18607 | 9.1 | "4P///wAIAAA3AAAAfBYKABrFAA44BpSE1i56MCQI1m4WBm4WbjgMEiQSEhhIOBwgYkZ+PAg0cD6+Sm50HHYcQFYUcHQG" | 1 | 4 | 79.61 | 422.437 | 5 | 4 | 3 | true | true | O=C1SC(=Cc2cccn2-c2ccccc2)C(=O)N1Cc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1 | chembl_structures/mol_255009.sdf | IC50 | = | 3,840 | nM | 5.42 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 317 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1 | BayesBindMLV1.5/chembl_structures/mol_255009.sdf | measured | 1 | bayesbind::false::val::25 | 5.001436 | 4.51684 | 6.7 | "4P///wAIAAAlAAAAHDRMBnhaCFhaSnIpAgokJt5CQjIICEUAPH7OjGgI9nIIOQBECnZwVgkA" | 1 | 6 | 81.7 | 333.365 | 5 | 2 | 2 | true | true | O=C(Cc1cccs1)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc2c1 | chembl_structures/mol_131762.sdf | IC50 | = | 6,062 | nM | 5.22 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 57 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)nc2c1 | BayesBindMLV1.5/chembl_structures/mol_131762.sdf | measured | 1 | bayesbind::false::val::26 | 5.52481 | -10,000 | -1,000 | "4P///wAIAAA7AAAAkloC4hwm1pQchOQKIiYoKCBIGAY4AkglADIiPBAgDkpESFISWGQGmnQiTDIKpDgsAAZWHBo+IloiAgAsqA==" | 1 | 5 | 108.75 | 370.368 | 4 | 4 | 4 | false | true | C(=Cc1ccc(-c2ccccc2)o1)c1nc2ccccc2[nH]1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)nc2c1 | chembl_structures/mol_294988.sdf | IC50 | = | 2,423 | nM | 5.62 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 58 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)nc2c1 | BayesBindMLV1.5/chembl_structures/mol_294988.sdf | measured | 1 | bayesbind::false::val::27 | 6.433106 | 4.77634 | 9.3 | "4P///wAIAABAAAAAMgaAJgiSUghMVD4qApQchOQuJgAmAAJESBgEAAI0AkgIEQBWTiCgSDYuWGQGQEYQdm5MXjY4LAAGkD4ibBQuDHwc" | 1 | 5 | 104.84 | 464.403 | 5 | 4 | 4 | false | true | C(=Cc1nc2ccccc2[nH]1)c1ccc(Oc2ccccc2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(O)c1cccc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1-2 | chembl_structures/mol_339802.sdf | IC50 | = | 30,715 | nM | 4.51 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 489 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(O)c1cccc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1-2 | BayesBindMLV1.5/chembl_structures/mol_339802.sdf | measured | 0 | bayesbind::false::val::28 | 5.570013 | 5.42697 | 9.7 | "4P///wAIAAAvAAAAgkjAYQACHAIiSjiq1oAAEDZqPEAGHLpUFg5QflQGMGLShK0CBDgoEAgmKiBWEBosNnA=" | 2 | 7 | 147.97 | 404.338 | 5 | 4 | 3 | true | false | c1ccc(NN=C2c3ccccc3-c3ccccc32)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CCCCCCCCC(=O)N/N=C/c1ccco1)N/N=C/c1ccco1 | chembl_structures/mol_294514.sdf | IC50 | = | 11,531 | nM | 4.94 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 400 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CCCCCCCCC(=O)N/N=C/c1ccco1)N/N=C/c1ccco1 | BayesBindMLV1.5/chembl_structures/mol_294514.sdf | measured | 0 | bayesbind::false::val::29 | 5.714263 | 3.1357 | 7.2 | "4P///wAIAAAhAAAAJCxMtQFtAL0ACko8eiZwdo0AYggQoELg3QBlAD5WLmAKBEQKEKQaMA==" | 2 | 6 | 109.2 | 386.452 | 13 | 2 | 2 | true | false | O=C(CCCCCCCCC(=O)NN=Cc1ccco1)NN=Cc1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C | chembl_structures/mol_302376.sdf | IC50 | = | 7,656 | nM | 5.12 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 463 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C | BayesBindMLV1.5/chembl_structures/mol_302376.sdf | measured | 1 | bayesbind::false::val::30 | 7.253719 | 3.41999 | -1,000 | "4P///wAIAABLAAAAAkBaFsg4MgBCPCYiMgQCFoIoBhRcgk4KLFIiFCRKNAAITAJYEBZIGigmIjw2NBAUWAoSihyMCGSeMng0AAo2CDImChAkWChUDAxWCQA=" | 3 | 8 | 150.13 | 550.616 | 7 | 4 | 3 | false | false | O=C(NCC1CCNC(=O)c2cccc(NC(=O)c3ccncc3)c2O1)Nc1cnoc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12 | chembl_structures/mol_161116.sdf | IC50 | = | 4,583 | nM | 5.34 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 50 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12 | BayesBindMLV1.5/chembl_structures/mol_161116.sdf | measured | 1 | bayesbind::false::val::31 | 6.594217 | -10,000 | 11.1 | "4P///wAIAAA9AAAAWh4kSjgIEioFABRoClg+BhaMDnBICiIAJjgoAnaGEgw2ChC4KkpockIEThBSKg4sCoz0OpRoFnJcIlaCYBAM" | 0 | 6 | 73.81 | 430.485 | 4 | 6 | 5 | true | true | O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cc(=O)n2c(n1)sc1ccccc12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccco1 | chembl_structures/mol_174506.sdf | IC50 | = | 12,539 | nM | 4.9 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 146 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccco1 | BayesBindMLV1.5/chembl_structures/mol_174506.sdf | measured | 0 | bayesbind::false::val::32 | 4.868539 | 3.19334 | 7.8 | "4P///wAIAAArAAAAPgpUhDjyRlIYqEA5AApKAHY+JjZabkygEAwcYhAeRkIINQBdAG6FAAZOnFYQmiQw" | 0 | 4 | 59.75 | 299.326 | 6 | 2 | 2 | true | true | O=C(COC(=O)C=Cc1ccco1)NCc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2(C)C(=O)O)sc2c1CCCC2 | chembl_structures/mol_291519.sdf | IC50 | = | 16,129 | nM | 4.79 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 381 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2(C)C(=O)O)sc2c1CCCC2 | BayesBindMLV1.5/chembl_structures/mol_291519.sdf | measured | 0 | bayesbind::false::val::33 | 5.826403 | 3.7241 | 7.9 | "4P///wAIAAA4AAAAVA4GMl4gAhwqPgaSHmQ2qN5+MBoKfl4ATpq4EDgEIAqIqkYirhACas5GSMYSChAOEDoqAB5OVsw2" | 2 | 5 | 92.7 | 403.5 | 5 | 4 | 1 | true | true | O=C(Nc1cc2c(s1)CCCC2)C1CC2C=CC1C2 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
NC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 | chembl_structures/mol_120174.sdf | IC50 | = | 3,454 | nM | 5.46 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 13 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | NC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 | BayesBindMLV1.5/chembl_structures/mol_120174.sdf | measured | 1 | bayesbind::false::val::34 | 5.706053 | 4.60499 | 9.2 | "4P///wAIAAAxAAAAoHZk6ghEEpBSCtYyEjIKSpgeJkZGbm6INjIKPiQMbBgVAAYANGpmUrAOTjosHNZWEA7i" | 3 | 6 | 134.74 | 354.322 | 5 | 3 | 2 | true | true | O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O)NCc1ccco1 | chembl_structures/mol_129168.sdf | IC50 | = | 5,312 | nM | 5.28 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 51 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O)NCc1ccco1 | BayesBindMLV1.5/chembl_structures/mol_129168.sdf | measured | 1 | bayesbind::false::val::35 | 6.187208 | 3.63263 | 8.5 | "4P///wAIAAA7AAAACh4mDjwcFBKgNjp0JAYGFDIoUCwUnQAOCgkAJhIcvA4QQAwyEIh+HD5C0EoGoAhOFloYFsB4BPRWEA4wIow=" | 2 | 8 | 129.51 | 505.556 | 9 | 5 | 3 | false | true | O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O)NCc1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4NC(=O)C3(C)C)ccc12 | chembl_structures/mol_254286.sdf | IC50 | = | 8,212 | nM | 5.09 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 311 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4NC(=O)C3(C)C)ccc12 | BayesBindMLV1.5/chembl_structures/mol_254286.sdf | measured | 1 | bayesbind::false::val::36 | 5.769832 | 4.78073 | 9.5 | "4P///wAIAAA2AAAAHIK04jgOYETNAQpMIgiwWCwEcIIOIjoEBDAyqDYuGBIoQjYsFDg+IjzMVJQUIGIECCRaGjqAKlY=" | 1 | 5 | 88.85 | 392.411 | 3 | 4 | 3 | true | true | O=C1CN(C(=O)COc2ccc3ccc(=O)oc3c2)c2ccccc2N1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1[N+](=O)[O-] | chembl_structures/mol_291568.sdf | IC50 | = | 5,025 | nM | 5.3 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 382 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1[N+](=O)[O-] | BayesBindMLV1.5/chembl_structures/mol_291568.sdf | measured | 1 | bayesbind::false::val::37 | 5.142153 | -10,000 | 7.2 | "4P///wAIAAAzAAAAoBqyDFpwIFRERnhO9lgmAEhqPAg+AAaE2jx+VAYwGjw2pAgKZBJRAT4wNlgoTiBWWgwODHw=" | 2 | 5 | 110.57 | 419.437 | 7 | 3 | 3 | true | true | O=C(Nc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccco4)c2C3=O)c1 | chembl_structures/mol_302445.sdf | IC50 | = | 8,020 | nM | 5.1 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 464 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CC(C)c1cccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4ccco4)c2C3=O)c1 | BayesBindMLV1.5/chembl_structures/mol_302445.sdf | measured | 1 | bayesbind::false::val::38 | 6.475465 | 3.31372 | 9.8 | "4P///wAIAAA7AAAAApzoEl42PEroCBYqjCRmCi4yNARgAiYKeig+WAZ6IjxWJg4MggaeXhxeJCQSUnxW8gRqBIJWEAYGGlRw" | 1 | 5 | 93.45 | 485.561 | 5 | 5 | 4 | false | true | O=C(NCc1ccco1)c1cccc2c1C(=O)c1ccc(-c3ccccc3)cc1S2(=O)=O | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O | chembl_structures/mol_177138.sdf | IC50 | = | 9,891 | nM | 5 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 152 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O | BayesBindMLV1.5/chembl_structures/mol_177138.sdf | measured | 0 | bayesbind::false::val::39 | 5.676309 | 2.28862 | 9.1 | "4P///wAIAABBAAAAUkzcFERGDhgiAhoyjIkAejAkAAYeABI0ajwuABYGbhZuLggwPH5UBhYYGlo2ho4gtFIYlghqghYWQFYUJhwMIFoUBg==" | 2 | 8 | 139.08 | 461.427 | 7 | 3 | 2 | true | true | O=C(CN1C(=O)SC(=Cc2ccccc2)C1=O)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCOc1ccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)cc1 | chembl_structures/mol_291587.sdf | IC50 | = | 3,075 | nM | 5.51 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 383 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCOc1ccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)cc1 | BayesBindMLV1.5/chembl_structures/mol_291587.sdf | measured | 1 | bayesbind::false::val::40 | 4.612972 | 4.34131 | 8.9 | "4P///wAIAAAzAAAAMlYUKiAuuhYoLhwQBo0ATvYiMgAsDKJCLBRg5CI8BipKcjZ4ciw6UkJiyNYIQKYKVmgqUBw=" | 2 | 4 | 75.71 | 337.379 | 6 | 3 | 3 | true | true | O=C(NN=Cc1ccccc1)c1cc2ccccc2[nH]1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
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-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21)Nc1ccccc1 | chembl_structures/mol_234241.sdf | IC50 | = | 2,000 | nM | 5.7 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 143 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21)Nc1ccccc1 | BayesBindMLV1.5/chembl_structures/mol_234241.sdf | measured | 1 | bayesbind::false::val::41 | 6.314363 | 5.17254 | 9.6 | "4P///wAIAAAvAAAAUgZEPpw6nQAIVqQBAGgqNmAIujoGNQAUflwWNlgANFgshDAIqBQwBggqRqiCABpSVpJw" | 3 | 5 | 116.28 | 414.421 | 5 | 4 | 4 | true | true | O=C(Cn1cc(N=NC(=O)c2ccccc2)c2ccccc21)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=c1oc2c(-c3ccc([N+](=O)[O-])cc3)cc(O)cc2s1 | chembl_structures/mol_177246.sdf | IC50 | = | 6,911 | nM | 5.16 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 153 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=c1oc2c(-c3ccc([N+](=O)[O-])cc3)cc(O)cc2s1 | BayesBindMLV1.5/chembl_structures/mol_177246.sdf | measured | 1 | bayesbind::false::val::42 | 5.407026 | 4.96591 | 7.6 | "4P///wAIAAAmAAAATHBKOAhstkqlAgokTjoOHkoqEEgSFAhJAHoKVkSaANJ1AQJFAHQINjyyqA==" | 1 | 6 | 93.58 | 289.268 | 2 | 3 | 3 | true | true | O=c1oc2c(-c3ccccc3)cccc2s1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(Br)o1 | chembl_structures/mol_177986.sdf | IC50 | = | 3,617 | nM | 5.44 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 156 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(Br)o1 | BayesBindMLV1.5/chembl_structures/mol_177986.sdf | measured | 1 | bayesbind::false::val::43 | 4.658596 | 4.27401 | 9.3 | "4P///wAIAAArAAAAHqEADOyGFIg2lhaWCo48NChGPnYyBIAWDkwQZgRc0QBFACpuNOwGehBePBhMKoo=" | 1 | 4 | 72.95 | 383.205 | 3 | 4 | 4 | true | true | O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1 | chembl_structures/mol_293094.sdf | IC50 | = | 19,412 | nM | 4.71 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 398 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1 | BayesBindMLV1.5/chembl_structures/mol_293094.sdf | measured | 0 | bayesbind::false::val::44 | 4.805589 | 4.23142 | 8.1 | "4P///wAIAAAsAAAAApoATJpyNlhG2sSYCgkAJACMxJ48MkocPkLmDiyQGGZsQjkAEiyyAgZKEA4EQJo=" | 2 | 2 | 58.03 | 282.343 | 5 | 3 | 3 | true | true | O=C(CCc1c[nH]c2ccccc12)NCc1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1 | chembl_structures/mol_339803.sdf | IC50 | = | 3,211 | nM | 5.49 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 490 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCOc1ccc(Nc2ccc(N)c(S(=O)(=O)O)c2)cc1 | BayesBindMLV1.5/chembl_structures/mol_339803.sdf | measured | 1 | bayesbind::false::val::45 | 5.382774 | -10,000 | 7.2 | "4P///wAIAAAlAAAAihQqsFpwNgwoUsRAhkIuWCywOAw+REkAvCQmNiRG0o4IJF6FAbo4uQA=" | 3 | 5 | 101.65 | 308.359 | 5 | 2 | 2 | true | true | c1ccc(Nc2ccccc2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
N=c1c2ccccc2nnn1-c1ccc(C(F)(F)F)cc1 | chembl_structures/mol_118971.sdf | IC50 | = | 8,006 | nM | 5.1 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 11 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | N=c1c2ccccc2nnn1-c1ccc(C(F)(F)F)cc1 | BayesBindMLV1.5/chembl_structures/mol_118971.sdf | measured | 1 | bayesbind::false::val::46 | 4.560363 | 4.18176 | 7.8 | "4P///wAIAAAiAAAA5MAqbrAINQFC5QD6jqAQhER4wCxIHA4YZnISohIydEBSNChs7g==" | 1 | 3 | 54.56 | 290.248 | 1 | 3 | 3 | true | true | N=c1c2ccccc2nnn1-c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1 | chembl_structures/mol_141983.sdf | IC50 | = | 3,337 | nM | 5.48 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 54 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1 | BayesBindMLV1.5/chembl_structures/mol_141983.sdf | measured | 1 | bayesbind::false::val::47 | 5.764549 | 7.02481 | 7.5 | "4P///wAIAAA2AAAAMmwaFgBmJhZyeJwqWAUBLiYADlJYGAZCQoreJgIQHEQaXBQeJBkABgCEjBhW6GAGBnoWWFZofBAK" | 2 | 5 | 108.65 | 428.444 | 8 | 3 | 3 | true | true | O=C(C=Cc1ccc(OCc2ccccc2)cc1)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1 | chembl_structures/mol_339834.sdf | IC50 | = | 8,998 | nM | 5.05 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 259 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1 | BayesBindMLV1.5/chembl_structures/mol_339834.sdf | measured | 1 | bayesbind::false::val::48 | 6.244823 | 4.25719 | -1,000 | "4P///wAIAAA8AAAABAJITBSQBCAMAAreBAokFgYu9gyCAJJIDg4WADwKajxIChYOMMoUYH5EDgYKfgDaOlIuuKEAFoJwVloMQlY=" | 2 | 7 | 140 | 446.485 | 7 | 3 | 2 | true | true | O=C(COc1ccccc1)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C1Nn2c(nc3c(c2=O)CCCC3)/C1=N/Nc1cccc(Cl)c1 | chembl_structures/mol_282165.sdf | IC50 | = | 5,320 | nM | 5.27 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 137 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C1Nn2c(nc3c(c2=O)CCCC3)/C1=N/Nc1cccc(Cl)c1 | BayesBindMLV1.5/chembl_structures/mol_282165.sdf | measured | 1 | bayesbind::false::val::49 | 5.416623 | -10,000 | 9.5 | "4P///wAIAAAyAAAAqp4yMHZCBi4sDhD6HFI8BlYSYgQqVQBkEIgsABRgHhIaLl0ALmYUGQIEMkweFjgobCIMhnRQ" | 2 | 5 | 88.38 | 343.774 | 2 | 4 | 2 | true | true | O=C1Nn2c(nc3c(c2=O)CCCC3)C1=NNc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccccc1 | chembl_structures/mol_220284.sdf | IC50 | = | 5,460 | nM | 5.26 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 17 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccccc1 | BayesBindMLV1.5/chembl_structures/mol_220284.sdf | measured | 1 | bayesbind::false::val::50 | 5.594097 | -10,000 | 9 | "4P///wAIAAA1AAAAMh5MGpAuAHB2EIwqlI0AVgAOKqJCLBQyLICGJhR+BD4WFkL2FIQIpoIIOQCCFgRGClZoKAAWOBw=" | 3 | 6 | 109.25 | 419.437 | 8 | 3 | 3 | true | true | O=C(COc1ccc(C=NNC(=O)c2ccccc2)cc1)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2CCN1CCOCC1 | chembl_structures/mol_339804.sdf | IC50 | = | 47,801 | nM | 4.32 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 491 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2CCN1CCOCC1 | BayesBindMLV1.5/chembl_structures/mol_339804.sdf | measured | 0 | bayesbind::false::val::51 | 5.8928 | 3.52962 | 7.5 | "4P///wAIAAAxAAAAoFUBJmAcFIJEQPwKnhoOJh4OItIQHNQQKjI8HDYU0QAwAEIANhQCmE4kmjIsCFByCiIGqQA=" | 1 | 5 | 85.15 | 383.452 | 6 | 4 | 3 | true | true | O=c1[nH]c(=O)c2c(nc(-c3ccccc3)n2CCN2CCOCC2)[nH]1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12 | chembl_structures/mol_303632.sdf | IC50 | = | 7,012 | nM | 5.15 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 402 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12 | BayesBindMLV1.5/chembl_structures/mol_303632.sdf | measured | 1 | bayesbind::false::val::52 | 5.45701 | -10,000 | 8.8 | "4P///wAIAAA3AAAABpjcDKRAFFYQvlEANAokJG4SNBYOQBCYAA6SJHY+Irx4YEhMeAz9ABYkTgxImgBWEDQYBjYUBhIoBg==" | 1 | 6 | 102.33 | 357.395 | 3 | 4 | 1 | true | true | N=C1C(=Cc2ccco2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21 | chembl_structures/mol_293133.sdf | IC50 | = | 3,062 | nM | 5.51 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 97 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCCCCn1c(N)c(-c2nc3ccccc3o2)c2c([N+](=O)[O-])nn(C)c(=O)c21 | BayesBindMLV1.5/chembl_structures/mol_293133.sdf | measured | 1 | bayesbind::false::val::53 | 5.721548 | 4.18035 | 7.6 | "4P///wAIAAA5AAAAoPgMmAgmcgr6eiAOdAoGbEo2GA4ARGxSAnZEHBI8EA4sIDIuBtEAdgYY3EYeRpYMDgRyXCJKWAwoAno=" | 1 | 7 | 135.01 | 396.407 | 6 | 4 | 4 | true | true | O=c1[nH]ncc2c(-c3nc4ccccc4o3)c[nH]c12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 | chembl_structures/mol_339805.sdf | IC50 | = | 9,437 | nM | 5.03 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 388 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 | BayesBindMLV1.5/chembl_structures/mol_339805.sdf | measured | 1 | bayesbind::false::val::54 | 5.309366 | 1.54904 | 10.2 | "4P///wAIAAAoAAAAJq0A9EoVAE60QHEARj4GbmBAKhIOGgoUflyqvAixAhRoCE4oBggoNFYEcgx8" | 1 | 4 | 83.55 | 384.391 | 4 | 4 | 3 | true | true | O=C(Nc1ccccc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
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0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(Cl)cc1 | chembl_structures/mol_259866.sdf | IC50 | = | 5,434 | nM | 5.26 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 340 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(Cl)cc1 | BayesBindMLV1.5/chembl_structures/mol_259866.sdf | measured | 1 | bayesbind::false::val::55 | 5.283682 | 4.94882 | 8 | "4P///wAIAAAnAAAAHOg8WBDCBCpMDMiGDHwyMFAYmhB1AHpCNDY0jQEI1QDCIhpoMCYoTCJWCQA=" | 1 | 5 | 59.06 | 322.798 | 2 | 3 | 3 | true | true | O=C(Nc1nc2ccsc2c(=O)s1)c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc2c1C | chembl_structures/mol_339853.sdf | IC50 | = | 4,588 | nM | 5.34 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 368 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc2c1C | BayesBindMLV1.5/chembl_structures/mol_339853.sdf | measured | 1 | bayesbind::false::val::56 | 7.170165 | 4.60822 | 7.4 | "4P///wAIAAA6AAAAAk5KAEge7Dw8DgR+sGpQInQKLloSGhBeNh4KImz8EA4aKlJcdQAsKHASGjCKNCaCPjYGTGQEMlawEiIa" | 3 | 6 | 138.85 | 560.647 | 10 | 4 | 4 | false | true | O=C(CNC(=O)Cc1cc2cc3ccoc3cc2oc1=O)NCCc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)cc1 | chembl_structures/mol_332816.sdf | IC50 | = | 7,740 | nM | 5.11 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 481 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)cc1 | BayesBindMLV1.5/chembl_structures/mol_332816.sdf | measured | 1 | bayesbind::false::val::57 | 4.410593 | 4.5753 | 10.2 | "4P///wAIAAAjAAAAhhjyAD6IWPoUjQC8ehkA5DoAHl5cdQAsCGEARDh8PjA2kD4iVgSMcA==" | 3 | 3 | 78.43 | 320.348 | 2 | 3 | 3 | true | true | O=C(NNC(=O)c1ccc2ccccc2c1)c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
N#C/C(=C\c1ccc(OC(=O)c2ccc(Cl)s2)cc1)c1nc2ccccc2[nH]1 | chembl_structures/mol_274765.sdf | IC50 | = | 1,768 | nM | 5.75 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 345 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | N#C/C(=C\c1ccc(OC(=O)c2ccc(Cl)s2)cc1)c1nc2ccccc2[nH]1 | BayesBindMLV1.5/chembl_structures/mol_274765.sdf | measured | 1 | bayesbind::false::val::58 | 5.471966 | -10,000 | 9.2 | "4P///wAIAAA2AAAAMroyIPxAKEACUEIcKkgOMkYyNC4AJAAsjhgEADg6PvUAECBWUEDAZAZ6HubQWh4ABkCOIlZEoBw=" | 1 | 5 | 78.77 | 405.866 | 4 | 4 | 4 | false | true | O=C(Oc1ccc(C=Cc2nc3ccccc3[nH]2)cc1)c1cccs1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1 | chembl_structures/mol_188689.sdf | IC50 | = | 9,735 | nM | 5.01 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 102 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1 | BayesBindMLV1.5/chembl_structures/mol_188689.sdf | measured | 1 | bayesbind::false::val::59 | 5.816613 | 4.90351 | 9.1 | "4P///wAIAAA4AAAAHDQoIoACYioqGkJWWAgKNnC9AAokJrYWDobKBJYsEBBYEhw+QtgcLKpAJGAKCKoQmNAiVhAOcAoMVg==" | 1 | 6 | 81.43 | 392.436 | 6 | 4 | 4 | true | true | O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)NCc1ccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Fc1cc(F)cc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)c1 | chembl_structures/mol_302475.sdf | IC50 | = | 8,883 | nM | 5.05 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 465 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Fc1cc(F)cc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)c1 | BayesBindMLV1.5/chembl_structures/mol_302475.sdf | measured | 1 | bayesbind::false::val::60 | 5.783053 | 3.45415 | 8.1 | "4P///wAIAAAiAAAABQES7mQGFKK9AApaSDwE0MB6ao5MdQAsMgZSRF4IBQCYBNAiXA7u" | 0 | 1 | 12.89 | 335.328 | 2 | 4 | 4 | false | true | c1ccc(-c2ncc3ccccc3c2-c2ccccc2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4cccc(Cl)c4Cl)o3)C2SC1 | chembl_structures/mol_143906.sdf | IC50 | = | 5,067 | nM | 5.29 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 91 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)c3ccc(COc4cccc(Cl)c4Cl)o3)C2SC1 | BayesBindMLV1.5/chembl_structures/mol_143906.sdf | measured | 1 | bayesbind::false::val::61 | 6.059052 | 4.04491 | 9.6 | "4P///wAIAABFAAAACpQwUqgAIHYABGYoAoQaHjpYAEpiCiQmBFwOakwYGBJWEABKLhgKAh4GIggAMH6SQBISFrA6PBRuvpyEBj6sVggUAEZ6Hg==" | 2 | 8 | 135.38 | 541.365 | 8 | 4 | 2 | false | true | O=C(NC1C(=O)N2C=CCSC12)c1ccc(COc2ccccc2)o1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C | chembl_structures/mol_316344.sdf | IC50 | = | 16,663 | nM | 4.78 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 478 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C | BayesBindMLV1.5/chembl_structures/mol_316344.sdf | measured | 0 | bayesbind::false::val::62 | 6.090835 | 4.45652 | 9.3 | "4P///wAIAAA/AAAAAkAMQAoqGpYIKkY2FC4GFA5ICiR1AEhIHA5IBiQ4bAhUMHbyfjwWdjEAHBQkTAQEPiT8SCg8NmoWSCYaOhQmFFhW" | 2 | 6 | 98.14 | 499.612 | 11 | 3 | 3 | true | false | O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2ccccc2)[nH]1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.09328079968690872,
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-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
N=C1S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1 | chembl_structures/mol_198903.sdf | IC50 | = | 5,838 | nM | 5.23 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 206 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | N=C1S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1 | BayesBindMLV1.5/chembl_structures/mol_198903.sdf | measured | 1 | bayesbind::false::val::63 | 5.261642 | 5.04488 | 7.7 | "4P///wAIAAAmAAAAMoA5AE4OQD5RAjQwJAhaem4ebrZRAAYRAIQyBv0Ahh4IZgwWFAhcXmzQFAY=" | 2 | 4 | 64.39 | 314.341 | 2 | 3 | 2 | true | true | N=C1SC(=Cc2ccccc2)C(=O)N1c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1ccc(F)cc1 | chembl_structures/mol_171418.sdf | IC50 | = | 4,278 | nM | 5.37 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 114 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1ccc(F)cc1 | BayesBindMLV1.5/chembl_structures/mol_171418.sdf | measured | 1 | bayesbind::false::val::64 | 4.755113 | -10,000 | 10 | "4P///wAIAAApAAAAtI78HGQsUIQwWLowLlp6hoRBAAAOAGwmNMZOCEYIMKEBKgg0VhDQIlYULMA=" | 2 | 4 | 71.09 | 365.389 | 2 | 4 | 4 | true | true | O=C(NNC(=O)c1cc2cc3ccccc3nc2s1)c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1COc2ccccc2O1 | chembl_structures/mol_125057.sdf | IC50 | = | 17,806 | nM | 4.75 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 43 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1COc2ccccc2O1 | BayesBindMLV1.5/chembl_structures/mol_125057.sdf | measured | 0 | bayesbind::false::val::65 | 5.801434 | 3.46095 | 9.2 | "4P///wAIAAA9AAAAfgQaRqgATJA0SAhyLMaqBASGBiQEFj4wbkIgEKZKPAgcQAYWDEQYfA6+AFosPjqsGiQezBhaWiI+IloaZhg=" | 0 | 7 | 83.54 | 486.351 | 4 | 5 | 4 | true | true | O=c1cc(CSc2nnc(C3COc4ccccc4O3)[nH]2)nc2ccccn12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21 | chembl_structures/mol_198904.sdf | IC50 | = | 836 | nM | 6.08 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 207 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21 | BayesBindMLV1.5/chembl_structures/mol_198904.sdf | measured | 1 | bayesbind::false::val::66 | 4.117185 | 8.71154 | 8.5 | "4P///wAIAAAvAAAAoCB4bQBKSBkBejANAAaGGgRMFkgEijwqQAJqhiYOQmR6NgCWIDpaDIomGPQ8DAoAaJAG" | 1 | 5 | 77.92 | 390.486 | 6 | 3 | 1 | true | true | O=C1NC(=S)SC1=C1C(=O)Nc2ccccc21 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC | chembl_structures/mol_203498.sdf | IC50 | = | 10,081 | nM | 5 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 219 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC | BayesBindMLV1.5/chembl_structures/mol_203498.sdf | measured | 0 | bayesbind::false::val::67 | 5.680032 | -10,000 | 8.4 | "4P///wAIAAA8AAAAoKEATgAuGggYPjQgJFQmOhx+NhBWADqaSiyGBAggBpIGIjwQrBwGtowQCDpSBF5AWCJaZDYKJopEIsAaOEQ=" | 0 | 7 | 96.42 | 440.463 | 6 | 5 | 5 | true | true | O=c1[nH]cnc2c1c1nc3ccccc3nc1n2N=Cc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccn2c(=O)nc(SCC(=O)NCc3ccccc3)nc2c1 | chembl_structures/mol_219652.sdf | IC50 | = | 9,615 | nM | 5.02 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 240 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccn2c(=O)nc(SCC(=O)NCc3ccccc3)nc2c1 | BayesBindMLV1.5/chembl_structures/mol_219652.sdf | measured | 1 | bayesbind::false::val::68 | 5.214675 | 4.85129 | 9.5 | "4P///wAIAAAwAAAAUkxGoFoWdCQGBkgUjQEoBg4++BZUGAZumlYQJgIYZABa0QBSUFSEUQA2BACIPiIaOlISnA==" | 1 | 5 | 76.36 | 340.408 | 5 | 3 | 3 | true | true | O=C(CSc1nc(=O)n2ccccc2n1)NCc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(C(=O)O)cc1 | chembl_structures/mol_275191.sdf | IC50 | = | 1,375 | nM | 5.86 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 370 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(C(=O)O)cc1 | BayesBindMLV1.5/chembl_structures/mol_275191.sdf | measured | 1 | bayesbind::false::val::69 | 4.853093 | 7.05228 | 7.7 | "4P///wAIAAAtAAAAMqBqxig2CH4UZhwFAQpKGDyIUDQoOgDWaGIq8QA8CHxOAQA6JjpoLDQSYgQSPhbmHA==" | 1 | 6 | 94.42 | 337.287 | 3 | 4 | 2 | true | true | O=C1OC(c2ccc3c(c2)OCO3)=NC1=Cc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | chembl_structures/mol_255525.sdf | IC50 | = | 4,937 | nM | 5.31 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 61 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | BayesBindMLV1.5/chembl_structures/mol_255525.sdf | measured | 1 | bayesbind::false::val::70 | 5.339005 | 3.08919 | 8.6 | "4P///wAIAAApAAAAPrEBZDweDhyoyBKACiYieAI6GAw2MoAQAlkAYnhCSQC+BtiOsFacTAgQpBow" | 0 | 4 | 70.83 | 346.408 | 4 | 3 | 2 | true | true | O=C(C=Cc1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1 | chembl_structures/mol_250087.sdf | IC50 | = | 14,960 | nM | 4.83 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 278 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1 | BayesBindMLV1.5/chembl_structures/mol_250087.sdf | measured | 0 | bayesbind::false::val::71 | 5.542944 | 6.00545 | 8.7 | "4P///wAIAABAAAAAoIRiWBhMHgY2ekhYspICBjYUVIgKQjYGUggQlBAeBiIOLH6mApwOLjw+RBYoQnRmKngaMAQGMCh8Ej4IDDhYIkw=" | 1 | 6 | 97.41 | 465.506 | 5 | 5 | 2 | true | true | O=C(NCc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(C1CCNCC1)C2 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCCCCc1nnc(NC(=O)Cc2cccs2)s1 | chembl_structures/mol_253511.sdf | IC50 | = | 3,731 | nM | 5.43 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 31 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCCCCc1nnc(NC(=O)Cc2cccs2)s1 | BayesBindMLV1.5/chembl_structures/mol_253511.sdf | measured | 1 | bayesbind::false::val::72 | 5.275847 | 2.31887 | 7.6 | "4P///wAIAAArAAAABBY0TKJCWBJUPGgIAjUBdAok7BjOfqAAPH4WJnQY9n7mDAgKAQBUCgRwcEoKCQA=" | 1 | 5 | 54.88 | 295.433 | 7 | 2 | 2 | true | true | O=C(Cc1cccs1)Nc1nncs1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(COc1ccc(-n2cnnn2)cc1)Nc1cccc(Cl)c1Cl | chembl_structures/mol_295957.sdf | IC50 | = | 6,356 | nM | 5.2 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 241 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(COc1ccc(-n2cnnn2)cc1)Nc1cccc(Cl)c1Cl | BayesBindMLV1.5/chembl_structures/mol_295957.sdf | measured | 1 | bayesbind::false::val::73 | 5.824792 | 3.69907 | 9.4 | "4P///wAIAAAvAAAAUkwqHio0JAoSPF5QCkoW2QCwWCyw+ARMSDZgfo5Y3AiEBI0BAhRqQEAQDk4aOjxuEkI=" | 1 | 5 | 81.93 | 364.192 | 5 | 3 | 3 | true | true | O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc2c(c1Cl)NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21 | chembl_structures/mol_198727.sdf | IC50 | = | 2,966 | nM | 5.53 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 198 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc2c(c1Cl)NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21 | BayesBindMLV1.5/chembl_structures/mol_198727.sdf | measured | 1 | bayesbind::false::val::74 | 6.5624 | 3.82644 | 9.1 | "4P///wAIAAA6AAAAnkgYKhjEQgYeSCwWrQB4NhRqAAJEIEg8OHQajA4KAhYiDBgUMogWBriuABIyGjKmNQAOPDa0PioWElQEqA==" | 2 | 5 | 92.47 | 453.347 | 4 | 4 | 2 | false | true | c1ccc(SC2CC3CNc4ccccc4C3C2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O | chembl_structures/mol_339807.sdf | IC50 | = | 6,262 | nM | 5.2 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 492 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O | BayesBindMLV1.5/chembl_structures/mol_339807.sdf | measured | 1 | bayesbind::false::val::75 | 5.408698 | 4.35829 | 9.3 | "4P///wAIAAA1AAAAJCxMaGQMEuiZAFkAGiYuEBYSBDAYUDwyFDIOHEiaYH5UnNICuLBKCC6sPnQIAmQKBEQKLCwmNEo=" | 3 | 6 | 133.93 | 449.261 | 8 | 2 | 2 | true | true | O=C(CCCC(=O)Nc1ccccc1)NN=Cc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCCCC1 | chembl_structures/mol_155214.sdf | IC50 | = | 9,640 | nM | 5.02 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 106 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCCCC1 | BayesBindMLV1.5/chembl_structures/mol_155214.sdf | measured | 1 | bayesbind::false::val::76 | 6.494227 | 3.30593 | -1,000 | "4P///wAIAAAzAAAABEwGRGDKpAg8HihQ3DoegAp0UlQCCIYcAkIQphCiDj4CZtYYbL4G9jookihyEG5WoCwgEg==" | 1 | 5 | 101.62 | 463.6 | 5 | 4 | 2 | true | true | O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)NC1CCCCCCC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 | chembl_structures/mol_204848.sdf | IC50 | = | 4,572 | nM | 5.34 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 4 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)O)cc2)o1 | BayesBindMLV1.5/chembl_structures/mol_204848.sdf | measured | 1 | bayesbind::false::val::77 | 5.016386 | -10,000 | 9.8 | "4P///wAIAAAtAAAA1ByYjhRAlISIZnwSCkrKFHIaIEy4KCYkMgoCHipMNGUACEDlAGhOaFY8XlYCIkqQ" | 2 | 4 | 99.85 | 374.352 | 4 | 4 | 3 | true | true | O=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccccc2)o1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(c1cc2ncc(Br)cn2n1)N1CCN(C(=O)c2ccco2)CC1 | chembl_structures/mol_174735.sdf | IC50 | = | 16,452 | nM | 4.78 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 147 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(c1cc2ncc(Br)cn2n1)N1CCN(C(=O)c2ccco2)CC1 | BayesBindMLV1.5/chembl_structures/mol_174735.sdf | measured | 0 | bayesbind::false::val::78 | 4.747319 | 3.91164 | 8.1 | "4P///wAIAAAuAAAANQLYqhIyFESUOAqOdCYWRiZCIBAMqApAKgDiIBhJAGAsNi4sDmpQAOwG7AhMEDpoTA==" | 0 | 5 | 83.95 | 404.224 | 2 | 4 | 3 | true | true | O=C(c1cc2ncccn2n1)N1CCN(C(=O)c2ccco2)CC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 | chembl_structures/mol_198906.sdf | IC50 | = | 4,744 | nM | 5.32 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 208 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2 | BayesBindMLV1.5/chembl_structures/mol_198906.sdf | measured | 1 | bayesbind::false::val::79 | 4.052097 | 5.18682 | 8.2 | "4P///wAIAAAmAAAAHukABDIoej0DCrAIAG5QNGRMago+qQBkQoQg4rQIAuAwBCAUMIogHAUAGA==" | 3 | 5 | 86.99 | 286.283 | 1 | 3 | 2 | true | true | O=C1CC(c2ccccc2)Oc2ccccc21 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccco3)cc2N1 | chembl_structures/mol_241938.sdf | IC50 | = | 13,351 | nM | 4.87 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 274 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C1COc2ccc(C(=O)COC(=O)/C=C/c3ccco3)cc2N1 | BayesBindMLV1.5/chembl_structures/mol_241938.sdf | measured | 0 | bayesbind::false::val::80 | 4.921051 | 5.30045 | 8.3 | "4P///wAIAAA0AAAAPgpUGGo4JQD8QBkAUAosFAYAdj4mNkoCZBRCfjAYHDIuvAkAHgj1ABhyXAYUJCwuJpw+FhBuKiQw" | 1 | 6 | 94.84 | 327.292 | 5 | 3 | 2 | true | true | O=C1COc2ccc(C(=O)COC(=O)C=Cc3ccco3)cc2N1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12 | chembl_structures/mol_339917.sdf | IC50 | = | 7,233 | nM | 5.14 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 422 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12 | BayesBindMLV1.5/chembl_structures/mol_339917.sdf | measured | 1 | bayesbind::false::val::81 | 5.82898 | 8.17131 | 9 | "4P///wAIAAAxAAAAoDSgfmgIBg6EIOEAdAYCTCwSIHpiIkJNAHhMqlaKLI4eQHwYNDQikBQGGAZgCIAwJOgOCg==" | 1 | 4 | 76.74 | 417.255 | 6 | 3 | 3 | true | true | O=c1ccc2ccc(OCc3ccccc3)cc2o1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CC1C=CC(C)C(C(=O)O)C1C(=O)O | chembl_structures/mol_293273.sdf | IC50 | = | 4,360 | nM | 5.36 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 399 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CC1C=CC(C)C(C(=O)O)C1C(=O)O | BayesBindMLV1.5/chembl_structures/mol_293273.sdf | measured | 1 | bayesbind::false::val::82 | 4.297499 | 5.03601 | 6.9 | "4P///wAIAAAQAAAAKQFmoGoRAnEATQFCBjKFAfI9AKUCVmSe" | 2 | 2 | 74.6 | 198.218 | 2 | 1 | 0 | true | true | C1=CCCCC1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1ccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)cc1C | chembl_structures/mol_255133.sdf | IC50 | = | 5,008 | nM | 5.3 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 300 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1ccc(C(=O)OCC(=O)c2ccc(CC(=O)N3CCOCC3)s2)cc1C | BayesBindMLV1.5/chembl_structures/mol_255133.sdf | measured | 1 | bayesbind::false::val::83 | 5.233264 | 4.61543 | 9.7 | "4P///wAIAAAyAAAAFoiAAhzkXrpUDEIAJMY0CiQmgFwkYGQQABp0Xl0BEHgoHggKGkZKAFKhAAIGMDb0Vp4MCEw=" | 0 | 6 | 72.91 | 401.484 | 6 | 3 | 2 | true | true | O=C(OCC(=O)c1ccc(CC(=O)N2CCOCC2)s1)c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(N/N=C/c1ccccc1Cl)c1nc(O)c2cc([N+](=O)[O-])ccc2n1 | chembl_structures/mol_332860.sdf | IC50 | = | 6,913 | nM | 5.16 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 482 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(N/N=C/c1ccccc1Cl)c1nc(O)c2cc([N+](=O)[O-])ccc2n1 | BayesBindMLV1.5/chembl_structures/mol_332860.sdf | measured | 1 | bayesbind::false::val::84 | 4.61632 | 3.99176 | 10.5 | "4P///wAIAAAyAAAA1LzoDk4WFGZYTEYOoFYoEjZOGjwyFGBIGOIQbEoIBpSkLC0AoigMaIRQIghQFgpWLCw4bg==" | 2 | 7 | 130.61 | 371.74 | 4 | 3 | 3 | true | true | O=C(NN=Cc1ccccc1)c1ncc2ccccc2n1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(O)Cc1cccc(O)c(=O)c1C(=O)O | chembl_structures/mol_339809.sdf | IC50 | = | 3,903 | nM | 5.41 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 493 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(O)Cc1cccc(O)c(=O)c1C(=O)O | BayesBindMLV1.5/chembl_structures/mol_339809.sdf | measured | 1 | bayesbind::false::val::85 | 4.622198 | 5.65906 | 7.3 | "4P///wAIAAAcAAAAoKUBFH6EiHh+glhaEsBQpmARAjxhAQgIhBJoGKBSVgkA" | 3 | 4 | 111.9 | 224.168 | 3 | 1 | 1 | true | true | O=c1cccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 | chembl_structures/mol_254544.sdf | IC50 | = | 3,161 | nM | 5.5 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 76 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 | BayesBindMLV1.5/chembl_structures/mol_254544.sdf | measured | 1 | bayesbind::false::val::86 | 5.442482 | 6.81353 | 6.5 | "4P///wAIAAAfAAAAPQBujh7KhAUBVhDOhgQIZjJUaAqUSQACiC4I7GUBVnReVpZs" | 2 | 3 | 96.6 | 287.271 | 4 | 2 | 2 | true | true | c1ccc(-n2cccc2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 | chembl_structures/mol_250784.sdf | IC50 | = | 2,668 | nM | 5.57 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 279 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 | BayesBindMLV1.5/chembl_structures/mol_250784.sdf | measured | 1 | bayesbind::false::val::87 | 4.914995 | 4.22158 | 8 | "4P///wAIAAAtAAAAUkxGOAJWzFwuGLUAaj4GDlh+XkYkGDJtACYQgqo1AAiKMhoUGgKevDAQJIJMIlZSsA==" | 2 | 7 | 101.41 | 347.396 | 6 | 2 | 2 | true | true | O=C(CSc1ncccn1)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CC#CC#Cc1cccc(=O)o1 | chembl_structures/mol_296391.sdf | IC50 | = | 16,549 | nM | 4.78 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 423 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CC#CC#Cc1cccc(=O)o1 | BayesBindMLV1.5/chembl_structures/mol_296391.sdf | measured | 0 | bayesbind::false::val::88 | 3.907301 | 3.45065 | 5.5 | "4P///wAIAAAaAAAA6QIsGpxtAQoinBkAyAA6JAYaPI0CZLEAKBjemFqKJKo=" | 0 | 2 | 30.21 | 158.156 | 0 | 1 | 1 | true | true | O=c1cccco1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | chembl_structures/mol_291637.sdf | IC50 | = | 6,662 | nM | 5.18 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 384 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc1 | BayesBindMLV1.5/chembl_structures/mol_291637.sdf | measured | 1 | bayesbind::false::val::89 | 4.943817 | 6.16351 | 8.8 | "4P///wAIAAArAAAAMmwqOBAFAEwQBoTAjQBKCgAsDBSMcD42jQB+DhQ20QAIMFJRAT5o6AoaFCRcNhY4HA==" | 2 | 4 | 93.78 | 373.412 | 7 | 3 | 3 | true | true | O=C(NN=Cc1ccccc1)c1ccc(-c2ccccc2)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCN(CC)C(=O)CSc1ncnc2c(-c3cccs3)nsc12 | chembl_structures/mol_177467.sdf | IC50 | = | 3,160 | nM | 5.5 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 154 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCN(CC)C(=O)CSc1ncnc2c(-c3cccs3)nsc12 | BayesBindMLV1.5/chembl_structures/mol_177467.sdf | measured | 1 | bayesbind::false::val::90 | 5.617642 | 4.34397 | 7.6 | "4P///wAIAAAxAAAAHCI6IkYKEF56AmQ4BhoSNAjSMO4eMKxYkmRaOmASKFUAzkp2FuQURQAyDGgKXhBAFFJaVA==" | 0 | 7 | 58.98 | 364.521 | 6 | 3 | 3 | true | true | c1csc(-c2nsc3cncnc23)c1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CSc1nc2nccc(-c3ccc(Cl)cc3)n2n1 | chembl_structures/mol_316876.sdf | IC50 | = | 11,275 | nM | 4.95 | false | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 479 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CSc1nc2nccc(-c3ccc(Cl)cc3)n2n1 | BayesBindMLV1.5/chembl_structures/mol_316876.sdf | measured | 0 | bayesbind::false::val::91 | 5.265159 | -10,000 | 7 | "4P///wAIAAAjAAAACNYGAMSFAB4izFpivQASJJ5MxCwYHkhIAmUBggqZARA8NNAUDKRYXA==" | 0 | 4 | 43.08 | 276.752 | 2 | 3 | 3 | true | true | c1ccc(-c2ccnc3ncnn23)cc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(O)/C(=C/c1ccco1)NC(=O)c1ccccc1 | chembl_structures/mol_211821.sdf | IC50 | = | 6,040 | nM | 5.22 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 228 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(O)/C(=C/c1ccco1)NC(=O)c1ccccc1 | BayesBindMLV1.5/chembl_structures/mol_211821.sdf | measured | 1 | bayesbind::false::val::92 | 5.090402 | 4.45674 | 7.5 | "4P///wAIAAAhAAAAuKECcDYW0nIKSrgm9Dr+NgIAJBpcQkkACF0CoAZWnFYMAnRKMA==" | 2 | 3 | 79.54 | 257.245 | 4 | 2 | 2 | true | true | O=C(NC=Cc1ccco1)c1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)cc4C)C3SC2)s1 | chembl_structures/mol_252651.sdf | IC50 | = | 7,828 | nM | 5.11 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 141 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C(F)F)cc4C)C3SC2)s1 | BayesBindMLV1.5/chembl_structures/mol_252651.sdf | measured | 1 | bayesbind::false::val::93 | 5.865502 | 4.40422 | 9.3 | "4P///wAIAABEAAAAAgZGTBA0UgaKAI4QHBZIEAI6SBo8UQAcEixsEEQSZhgEDAAQOgYQAHoAJjwMCiqEFuRASDwwEDSEAnBugkBygjRWCAo2tg==" | 2 | 9 | 130.31 | 516.577 | 8 | 4 | 2 | false | true | O=C(Cn1cccn1)NC1C(=O)N2C=C(CSc3nncs3)CSC12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1 | chembl_structures/mol_124771.sdf | IC50 | = | 3,442 | nM | 5.46 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 32 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | N#CC1=C(N)n2c(s/c(=C\c3ccco3)c2=O)=C(C#N)C1c1ccco1 | BayesBindMLV1.5/chembl_structures/mol_124771.sdf | measured | 1 | bayesbind::false::val::94 | 5.548037 | -10,000 | 6.6 | "4P///wAIAAAwAAAAiQBcOlJAfQASJkpaFGQKIgAkuARqtJYOiF4CQFAoGlyqBpAU1orOVkhSEBY+Viw4AAAu" | 1 | 7 | 121.88 | 362.37 | 2 | 4 | 3 | true | true | O=c1c(=Cc2ccco2)sc2n1C=CC(c1ccco1)C=2 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2 | chembl_structures/mol_297142.sdf | IC50 | = | 7,392 | nM | 5.13 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 385 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2 | BayesBindMLV1.5/chembl_structures/mol_297142.sdf | measured | 1 | bayesbind::false::val::95 | 5.35986 | 4.05741 | 8.2 | "4P///wAIAAAxAAAAUhgygAIUTCpwGI4gFC0AcH5WACBoUqhCGq5gFBBqAFzQaBAaFEiMko64FtAiVjwEWgxW" | 1 | 4 | 68.29 | 310.353 | 5 | 3 | 2 | true | true | c1ccc2nc3c(cc2c1)CCC3 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCC1=NN2C(=N)/C(=C\c3ccc(OCc4cc(=O)n5nc(CC)sc5n4)c(OC)c3)C(=O)N=C2S1 | chembl_structures/mol_150215.sdf | IC50 | = | 5,987 | nM | 5.22 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 101 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCC1=NN2C(=N)/C(=C\c3ccc(OCc4cc(=O)n5nc(CC)sc5n4)c(OC)c3)C(=O)N=C2S1 | BayesBindMLV1.5/chembl_structures/mol_150215.sdf | measured | 1 | bayesbind::false::val::96 | 6.515664 | 3.74946 | 8.9 | "4P///wAIAABHAAAABipMHhqGOABwPhgmfj4AAEkBNDAkADgoAmY4DgYADjJYDAwAhmp8KFhOJAY4HqoCSECmUsgWJE4MAk44NCAAVkYEEgYYOiYUBg==" | 1 | 10 | 134.6 | 523.6 | 7 | 5 | 3 | false | true | N=C1C(=Cc2ccc(OCc3cc(=O)n4ncsc4n3)cc2)C(=O)N=C2SC=NN12 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
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0.09328079968690872,
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0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O | chembl_structures/mol_339812.sdf | IC50 | = | 5,655 | nM | 5.25 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 494 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O | BayesBindMLV1.5/chembl_structures/mol_339812.sdf | measured | 1 | bayesbind::false::val::97 | 4.582746 | 7.68637 | 7.1 | "4P///wAIAAAiAAAAKQAySkkACC4UhJDwgABIajwhAQ5Q1IUALI6kSjgC7jKEBGhWWjZw" | 2 | 5 | 113.56 | 234.167 | 2 | 2 | 2 | true | true | c1ccc2ncccc2c1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3 | chembl_structures/mol_214910.sdf | IC50 | = | 4,400 | nM | 5.36 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 216 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3 | BayesBindMLV1.5/chembl_structures/mol_214910.sdf | measured | 1 | bayesbind::false::val::98 | 6.90158 | 4.51506 | 10.2 | "4P///wAIAAA+AAAAECAeAEoybmIOXjIeZCAEWlAiMCkAMC7WkgJUCloIGgQOJgYMIjx+Sl4IFuQSFCgIGBUASgEADBaCACwcIlYUbhxg" | 2 | 6 | 95.42 | 474.533 | 7 | 4 | 3 | true | true | O=C(CCc1ncc2c3c(sc2n1)CCCC3)NCC(=O)Nc1ccccc1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
O=C1NC(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N1 | chembl_structures/mol_178348.sdf | IC50 | = | 5,666 | nM | 5.25 | true | Q9GZU7 | CTDS1_HUMAN_76_258_0 | BayesBindMLV1.5/CTDS1_HUMAN_76_258_0/3pgl_A_rec.pdb | 3pgl | CTDS1_HUMAN_76_258_0/3pgl_A_rec_pocket.pdb | 16 | 62.685499 | -4.478 | 5.1875 | 22.912998 | 20.808 | 18.231 | 157 | 472 | val | false | BayesBindMLV1.5 | Q9GZU7 | O=C1NC(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N1 | BayesBindMLV1.5/chembl_structures/mol_178348.sdf | measured | 1 | bayesbind::false::val::99 | 4.92751 | 5.41906 | 8.4 | "4P///wAIAAAlAAAABOKiYgImFEBxAeQKSlJqxka4ED4QWAoCKQFsPmaAWDpouFacKgKYkg==" | 2 | 5 | 88.41 | 320.37 | 3 | 3 | 1 | true | true | O=C1NC(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N1 | null | [
0.07662835249042145,
0.022988505747126436,
0.08812260536398467,
0.05363984674329502,
0.04980842911877394,
0.04980842911877394,
0.03065134099616858,
0.038314176245210725,
0.04597701149425287,
0.10727969348659004,
0.011494252873563218,
0.02681992337164751,
0.06513409961685823,
0.038314176245... | [
0.03678413853049278,
-0.2985973060131073,
0.11270800977945328,
0.049176447093486786,
0.13242796063423157,
-0.2580175995826721,
0.09328079968690872,
-0.043310873210430145,
-0.1702270209789276,
0.012002703733742237,
0.1262528896331787,
0.025143958628177643,
-0.054417598992586136,
0.102821864... |
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