id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
197,491,405 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1ncnc2[nH]ncc12 | COc1cncc(Nc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3ncnc4[nH]ncc34)n2)c1 | HSA | 1 |
82,729,202 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cncc(Cl)n2)n1 | sEH | 1 |
42,544,556 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | CSc1ncc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)c(C(=O)N[Dy])n1 | sEH | 1 |
110,936,637 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3ccc(F)c(Cl)c3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)C(C)(C)O1 | BRD4 | 1 |
92,585,245 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2nccnc2Br)n1 | HSA | 1 |
50,439,394 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.Cl.NCc1cncc(F)c1 | CSc1ccc(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)cc1C#N | HSA | 1 |
82,006,256 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)nc3OC)n2)n1 | sEH | 1 |
265,647,551 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)ccc2[nH]1 | sEH | 1 |
284,647,900 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCOc1cccnc1 | COc1cncc(Nc2nc(NCCOc3cccnc3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n1 | HSA | 1 |
251,152,070 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CCOCC34CCCC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | sEH | 1 |
251,342,156 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2CSC2)nc(NCc2nc3cc(F)ccc3o2)n1)N[Dy] | sEH | 1 |
82,230,389 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
156,193,384 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])nc(Nc3cccc4ccc(C)nc34)n2)c(CO)c1 | HSA | 1 |
57,196,633 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC(=O)NCc1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
82,268,288 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | NCc1ccsc1 | NC(=O)C1=NOC(CNc2nc(NCc3ccsc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
29,202,546 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(F)cc(F)n1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2nc(F)cc(F)n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
144,462,328 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc([N+](=O)[O-])c(F)c1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)c1Cl | HSA | 1 |
253,152,254 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | Cl.NCc1ccsc1C(F)(F)F | Cc1ccc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)nn1 | sEH | 1 |
63,648,855 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.N=C(N)CCCN | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NC(=N)CCCN)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
284,619,717 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCC1(Cc2ccccc2)CC1 | COc1ccc(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
81,972,050 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(=O)n(C)c3)n2)c(Cl)c1 | sEH | 1 |
69,092,250 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1sc(CCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)nc1-c1ccccc1 | BRD4 | 1 |
55,005,594 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cccc2sc(N)nc12 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2nc3c(C)cccc3s2)n1 | BRD4 | 1 |
74,697,829 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCNC(=O)c4ccccc4F)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
19,033,908 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1nc(Cl)c2[nH]cnc2n1 | CC(OC(C)(C)C)C(Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,114,916 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cc1ncc(N)cc1Br | Cc1ccccc1-c1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(C)c(Br)c3)n2)n1 | sEH | 1 |
217,102,471 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCCOc1cccnc1 | COc1cncc(Nc2nc(NCCOc3cccnc3)nc(Nc3cccnc3C(=O)N[Dy])n2)c1 | HSA | 1 |
218,945,865 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)ccc1=O | BRD4 | 1 |
82,588,190 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(-c3cnco3)cc2)n1 | sEH | 1 |
107,519,413 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1cc[nH]n1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc[nH]n2)n1 | HSA | 1 |
237,432,701 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cnc(Br)cn1 | Cl.NCC1(F)CCCCC1 | O=C(CC(Nc1nc(NCC2(F)CCCCC2)nc(Nc2cnc(Br)cn2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
34,303,602 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cn1cc(N)ccc1=O | Cc1cc(N)n[nH]1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(C)[nH]n3)n2)c1 | BRD4 | 1 |
57,529,413 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1sc(CN)nc1C(C)C | Cc1ccc(C[C@H](Nc2nc(NCc3nc(C(C)C)c(C)s3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
18,547,221 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | NCc1ccncn1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccncn2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,980,258 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | COc1ccc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
167,590,912 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
82,690 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | CSc1nnc(CN)s1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCN2CC=C(C)CC2)nc(NCc2nnc(SC)s2)n1 | HSA | 1 |
16,843,375 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccc(-n5ccnn5)c4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
248,767,199 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n(-c2ccccc2)n1 | sEH | 1 |
163,532,980 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cn1nccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2Br)nc(Nc2ccnn2C)n1 | HSA | 1 |
72,571,317 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
82,753,400 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3nc(F)cc(F)n3)n2)CC1 | sEH | 1 |
83,832,251 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(C3CC3)cs2)n1)C1CCCOC1 | sEH | 1 |
30,266,982 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC1(C)CC(CN)C(C)(C)O1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
83,558,768 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CCOC3)nc(Nc3nc4c(s3)CCCC4)n2)CC1 | sEH | 1 |
81,793,487 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCCS(=O)(=O)N3CC(C)OC(C)C3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
270,843,583 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc2c(c1)CCCC2=O | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc3c(c2)CCCC3=O)n1)N[Dy] | HSA | 1 |
83,030,819 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | COC1(OC)CC(CN)C1 | COc1c(F)cccc1Nc1nc(NCC2CC(OC)(OC)C2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,084,378 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1cnc(CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
19,526,235 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccnc(-c2ccccc2)c1 | Nc1ccc2c(c1)CNC2=O | CC(OC(C)(C)C)C(Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
246,726,580 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(-c3ccccc3)c2)n1)N[Dy] | HSA | 1 |
18,770,679 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(N)ccn1 | Cc1cccc(CCCN)n1 | COc1cc(Nc2nc(NCCCc3cccc(C)n3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccn1 | BRD4 | 1 |
20,103,271 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CCC(C)C(Nc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1)C(=O)N[Dy] | HSA | 1 |
91,551,158 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc(F)c([N+](=O)[O-])c1 | CC(C)(CCC#N)CNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
218,716,180 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])c1cc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ccc4nccnc4c3Br)n2)ccn1 | HSA | 1 |
82,568,258 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3noc4ccc(F)cc34)nc(Nc3cc(Cl)nc(Cl)n3)n2)CC1 | sEH | 1 |
282,310,702 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Cn1c(N)cc(=O)n(C)c1=O | CN(C)c1cccnc1CNc1nc(Nc2cc(=O)n(C)c(=O)n2C)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
179,950,143 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.NCCS(=O)(=O)Nc1ccccc1 | COC(=O)c1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
214,191,781 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.Cl.NCc1cncc(F)c1 | NC(=O)c1cc(CNc2nc(NCc3cncc(F)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)ccn1 | HSA | 1 |
96,089,873 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCC1CCC(C(F)F)CC1 | COCC1(CNc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)CCCCC1 | sEH | 1 |
82,385,936 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc(O)cc4Cl)n3)sc2c1 | sEH | 1 |
167,342,086 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(CN)C1CCOC1 | COC(CNc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1)C1CCOC1 | HSA | 1 |
104,081,233 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4CC4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
61,179,264 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CN1CCN(c2ccc(N)cc2F)CC1 | CNC(=O)c1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
82,087,049 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)no3)n2)c1 | sEH | 1 |
13,330,902 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | Cl.NCC1CCCC2(CCC2)C1O | COc1ccc(CNc2nc(NCC3CCCC4(CCC4)C3O)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
73,872,879 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccnc(N)c1 | N#Cc1ccnc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
19,550,589 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(OC(C)(C)C)C(Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)C(=O)N[Dy] | BRD4 | 1 |
125,907,359 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
187,932,276 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCC(=O)N3CCCO3)n2)cc1 | BRD4 | 1 |
180,057,367 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.Cl.NCc1ccc2scnc2c1 | COc1cncc(Nc2nc(NCc3ccc4scnc4c3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c1 | HSA | 1 |
284,165,374 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCC=Cc2cccnc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
284,618,508 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COc1ccc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
73,666,990 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
83,208,674 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2c(C)ccnc2Cl)n1 | sEH | 1 |
246,969,656 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCCc1ncc(Br)s1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCc2ncc(Br)s2)nc(NCC2CCC(C(F)F)CC2)n1)N[Dy] | sEH | 1 |
82,187,438 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Nc1ccc(Cl)c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nc4c(s3)COCC4)nc(Nc3ccc(Cl)c(F)c3)n2)CC1 | sEH | 1 |
71,544,422 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | NCC(O)COc1cccc(Cl)c1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(O)COc4cccc(Cl)c4Cl)nc(N[C@@H](CCC(=O)OC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
247,930,475 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCC1(C2CC2)CCCO1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2(C3CC3)CCCO2)n1)N[Dy] | sEH | 1 |
103,762,647 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(C)NC(=O)NCCN.Cl.Cl | COc1ccc(Nc2nc(NCCNC(=O)NC(C)C)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
85,503,885 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 1 |
195,987,532 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4cnccc4c3)nc(Nc3cc4cccnc4c4ncccc34)n2)cn1 | HSA | 1 |
66,207,414 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cnn(Cc2ccccc2)c1 | NCc1ccc(CN2CCCC2=O)cc1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NCc3cnn(Cc4ccccc4)c3)n2)cc1 | BRD4 | 1 |
83,187,782 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cc1cccc(N)c1Cl | Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(C)c3Cl)n2)c(Cl)n1 | sEH | 1 |
58,274,235 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cn1cc(N)ccc1=O | NCc1sncc1Br | Cc1ccc(Nc2nc(NCc3sncc3Br)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
74,279,248 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cc1cc(N)n[nH]1 | COC(=O)c1cncc(Nc2nc(Nc3cc(C)[nH]n3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
19,027,885 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CN(C)C(CN)c1ccco1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cncc(F)c2)nc(NCC(c2ccco2)N(C)C)n1)C(=O)N[Dy] | HSA | 1 |
18,259,086 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1OC(F)F | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2cccnc2OC(F)F)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
73,468,442 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2ncoc2c1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc3ncoc3c2)n1 | sEH | 1 |
245,150,555 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(=O)c1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c(F)c1 | sEH | 1 |
16,929,411 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CCCC1(F)F | CC1CN(c2cc(CN)ccn2)CCO1 | CC1CN(c2cc(CNc3nc(NCCC4CCCC4(F)F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccn2)CCO1 | BRD4 | 1 |
273,450,364 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2nnc(S)s2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
19,397,451 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2ccccc2s1 | CC(OC(C)(C)C)C(Nc1nc(Nc2nc3ccccc3s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
191,216,626 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
82,024,931 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | CC12CCC(CN)(C1)OC2.Cl | CS(=O)CCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC23CCC(C)(CO2)C3)n1 | sEH | 1 |
19,197,222 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cc(O)ccn1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(Nc3cc(O)ccn3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | BRD4 | 1 |
187,404,543 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Nc1ccc2c(c1)CNC2=O | C=CCNC(=O)CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
17,105,769 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCCC2CSC2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
20,152,877 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(=O)NCc1ccncc1 | COC(=O)c1cncc(N)c1 | CCC(C)C(Nc1nc(NCC(=O)NCc2ccncc2)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 1 |
82,349,744 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
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