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 |
|---|---|---|---|---|---|---|
82,805,267 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cc1cccc(N)c1Cl | C=C(Cl)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(C)c2Cl)n1 | sEH | 1 |
208,365,667 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | NCc1nc2ccccc2s1 | COc1ccc(O)c(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)c1 | HSA | 1 |
88,697,687 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.NCC1CCOCC12CCCC2 | N=C(CCCN)Nc1nc(NCC2CCOCC23CCCC3)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | sEH | 1 |
214,304,869 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCCC3CSC3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)sc1Br | HSA | 1 |
161,534,563 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1nc2ccc(Cl)cc2s1 | COc1cncc(Nc2nc(Nc3nc4ccc(Cl)cc4s3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)c1 | HSA | 1 |
83,375,747 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cccc(OC(F)F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3Cc4ccccc4C3)nc(Nc3cccc(OC(F)F)c3)n2)CC1 | sEH | 1 |
82,443,599 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(CO)CCOC2)n1 | sEH | 1 |
82,372,616 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cn4cccc(F)c4n3)nc(NCc3nc4cc(F)ccc4o3)n2)CC1 | sEH | 1 |
82,042,268 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NCC1CCN(c2ccncc2)CC1 | Cc1c(Br)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCN(c3ccncc3)CC2)n1 | sEH | 1 |
44,694,633 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
180,415,862 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cncc(F)c1 | NC(=O)c1cc(CNc2nc(Nc3cncc(F)c3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)ccn1 | sEH | 1 |
83,469,881 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3noc(C4CCOCC4)n3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)CC1 | sEH | 1 |
274,331,772 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c1 | BRD4 | 1 |
187,681,711 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cl.Cl.NCc1cncc(F)c1 | COc1cnc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cn1 | HSA | 1 |
239,974,631 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC(=O)N[Dy])nc(Nc3cncc(OC)c3)n2)sc1Br | sEH | 1 |
17,499,823 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CC(C)(C)OC4(C)C)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
66,990,993 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1cc(N)ccc1=O | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
272,898,579 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccccc2o1 | Cn1cc(Nc2nc(Nc3nc4ccccc4o3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)ccc1=O | BRD4 | 1 |
17,047,884 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(N)ccc1F | NCC(O)COc1cccc(Cl)c1Cl | CC(C)(C)OCC(Nc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(Nc2ccc(F)c(C#N)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,723,623 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | Cl.NCc1cc(Br)no1 | C=CCOCCCNc1nc(NCc2cc(Br)no2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
290,783,548 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
100,053,586 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc(F)cn2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 1 |
247,255,916 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nc(C3CC3)cs2)n1)N[Dy] | sEH | 1 |
129,521,644 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc5cnccc5c4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)cc2)ccn1 | HSA | 1 |
17,939,816 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(Br)cn2ccnc12 | CC(C)CC(Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(Br)cn3ccnc23)n1)C(=O)N[Dy] | sEH | 1 |
13,847,807 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCCN2CC3CCC2C3)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
82,788,383 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncncc3Br)n2)CC1 | sEH | 1 |
83,130,746 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(F)c2C)n1 | sEH | 1 |
276,473,884 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4c5c(cc6c4CCC6)CCC5)nc(N4CCC[C@@H]4CC(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
26,654,018 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CSc1nnc(CN)s1 | COC(=O)CC(Nc1nc(NCc2cncc(F)c2)nc(NCc2nnc(SC)s2)n1)C(=O)N[Dy] | sEH | 1 |
16,849,658 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2cncc(F)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | sEH | 1 |
188,469,295 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3nccnc3Cl)n2)cc1 | HSA | 1 |
180,217,815 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1sc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c(C#N)c1C | BRD4 | 1 |
191,857,891 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | COC(=O)c1ccc2nc(N)sc2c1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2nc3ccc(C(=O)OC)cc3s2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
260,168,568 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
38,639,276 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3ccccc3c(=O)[nH]2)n1 | sEH | 1 |
74,138,439 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC(C)OC(C)(C)C)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
54,354,910 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc2cnccc2c1 | NCc1nccs1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nccs3)nc(Nc3ccc4cnccc4c3)n2)c1C | HSA | 1 |
252,030,618 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Br.NCc1cccc(Br)n1 | Cc1cc(Nc2nc(NCc3cccc(Br)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)ccc1O | BRD4 | 1 |
15,247,933 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Nc1nncs1 | Nc1nnn[nH]1 | CC(C)(C)OC(=O)N1CCN(c2nc(Nc3nnn[nH]3)nc(Nc3nncs3)n2)C1C(=O)N[Dy] | HSA | 1 |
81,314,226 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cl.Cn1cc(N)ccc1=O | Cn1nccc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | BRD4 | 1 |
83,247,113 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cnc1Br | sEH | 1 |
259,439,787 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CN1CC(CN)CC1=O | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CN1CC(CNc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)CC1=O | BRD4 | 1 |
83,120,930 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Br.NCc1cccc(Br)n1 | CSc1ccc(CNc2nc(NCc3cccc(Br)n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
83,025,314 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nn1 | sEH | 1 |
249,944,849 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.NCC1CCOCC12CCCC2 | N=C(CCCN)Nc1nc(NCC2CCOCC23CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
244,332,071 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COc1cncc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c1 | sEH | 1 |
74,766,099 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
81,840,521 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | CN(C)C(=O)C1CCC(CN)O1.Cl | CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCC(C(=O)N(C)C)O2)n1 | sEH | 1 |
16,851,095 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1nccs1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2nccs2)n1)C(=O)N[Dy] | sEH | 1 |
82,165,019 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC(=N)CCCN)n2)cc1 | sEH | 1 |
81,716,408 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | NCC12CC=CC(C1)OC2 | C=C(C)COCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC23CC=CC(C2)OC3)n1 | sEH | 1 |
82,526,969 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2ccccc2N2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
126,161,799 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
16,608,933 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cn1ncc(C#N)c1N | COc1ccc(Nc2nc(Nc3c(C#N)cnn3C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
20,866,797 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Cc1cc(CN)c(C)o1 | CCCCC(Nc1nc(NCc2cc(C)oc2C)nc(Nc2ccc(C(=O)NC)c(F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
228,659,167 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | NCCc1ncc(Br)s1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCCc5ncc(Br)s5)nc(Nc5ccc6c(c5)CNCC6)n4)[nH]c(=O)c3n2)cc1 | HSA | 1 |
11,402,914 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(=O)[nH]c(=S)[nH]1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
81,858,143 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1nc2ccc(Cl)cc2s1 | CN1CC2(CCC1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccc(Cl)cc4s3)n1)CC2 | sEH | 1 |
70,054,379 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CSc1ccc(CN)o1.Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)o1 | sEH | 1 |
13,717,453 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCc1cc(Br)no1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cc(Br)no2)n1)C(=O)N[Dy] | HSA | 1 |
52,531,390 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Nc1ncnc(=O)[nH]1 | COc1c(F)cccc1Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
167,971,577 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2ccncc2C(=O)OC)n1 | sEH | 1 |
81,972,587 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Nc1ccsc1.O=C(O)C(=O)O | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccsc3)n2)c(Cl)c1 | sEH | 1 |
95,925,269 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC1CCC(C(F)F)CC1 | CC(CNc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
36,829,656 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2c(Br)cccc2s1 | COc1ccc(Nc2nc(Nc3nc4c(Br)cccc4s3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
272,405,412 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | NCc1cc(C(F)F)on1 | CC(C)(C)c1ocnc1CNc1nc(NCc2cc(C(F)F)on2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 1 |
72,272,448 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NC[C@@H]1CCC(=O)N1 | Cc1cc(Nc2nc(NC[C@@H]3CCC(=O)N3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
82,784,066 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccnc2Cl)n1)NCc1ccncc1 | sEH | 1 |
104,398,273 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
83,218,646 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(Cl)ncc3C)n2)[nH]n1 | sEH | 1 |
260,863,173 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.Cl.NCCn1cccnc1=O | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCn3cccnc3=O)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1C | BRD4 | 1 |
97,722,608 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCCC2CSC2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)S(C)=O | sEH | 1 |
20,878,413 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | Cl.Cn1cc(N)ccc1=O | CCCCC(Nc1nc(Nc2ccc(F)c(C(=O)OC)c2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
66,229,268 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(Cl)cnc1Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3cc(Cl)cnc3Cl)n2)cc1 | sEH | 1 |
138,348,924 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2ncco2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | BRD4 | 1 |
82,218,296 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCc3cnsc3)n2)CC1 | sEH | 1 |
111,154,115 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c1 | sEH | 1 |
257,693,397 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCC1Cc2ccccc2C1 | Cl.NCC1(F)CCOC1 | O=C(C[C@@H](Nc1nc(NCC2Cc3ccccc3C2)nc(NCC2(F)CCOC2)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
74,433,270 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cc1cc(CN)c(C)o1 | Cc1cc(C)nc(Nc2nc(NCc3cc(C)oc3C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
122,071,010 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCc1cc(Br)no1 | CC(CNc1nc(NCc2cc(Br)no2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
81,896,378 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1nc2ccc(Cl)cc2o1 | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccc(Cl)cc4o3)n2)cc1OC | sEH | 1 |
125,792,852 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3cc(F)ccc3o2)n1 | sEH | 1 |
111,680,456 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CC(C(N)=O)=NO4)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc2[nH]1 | sEH | 1 |
17,785,524 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ccc1N | NCCS(=O)Cc1ccccc1 | Cc1cc(F)ccc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
256,319,876 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1cncc(N)n1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COc1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)n1 | sEH | 1 |
240,175,204 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC(=O)N[Dy])nc(NCc3ccc(-n4cncn4)cc3)n2)c1 | HSA | 1 |
176,967,571 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1 | HSA | 1 |
236,681,814 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1ccc(N)cc1Cl.Cl | NCCC(=O)NCc1ccncc1 | COc1ccc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1Cl | BRD4 | 1 |
4,633,573 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(O)c(N)c1 | Nc1nc2c(s1)CCCC2 | C#CC[C@H](Nc1nc(Nc2nc3c(s2)CCCC3)nc(Nc2cc(OC)ccc2O)n1)C(=O)N[Dy] | HSA | 1 |
72,579,673 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCc3nnc4ncccn34)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)nn1 | HSA | 1 |
69,110,305 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCC=Cc2cccnc2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | HSA | 1 |
246,841,118 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ccc2c(c1)CCCC2=O | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2ccc3c(c2)CCCC3=O)n1)N[Dy] | sEH | 1 |
41,503,789 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCOC(=O)c1cnc(N)cn1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1cnc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])nc(Nc3cccnc3C(=O)OCC)n2)cn1 | HSA | 1 |
82,802,813 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | COc1cc(CN)c(Br)cn1 | C=C(C)COCCNc1nc(NCc2cc(OC)ncc2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,526,369 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1cccc(F)n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3cccc(F)n3)n2)CC1 | sEH | 1 |
274,102,193 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(-c5nnn[nH]5)cc4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(F)cc4)n3)ccc2[nH]1 | sEH | 1 |
174,219,889 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NCc1cc(C(F)F)on1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
197,338,489 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1cncc(F)c1 | CN(C)c1ncccc1CNc1nc(Nc2cncc(F)c2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | HSA | 1 |
121,831,275 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)c1nccs1 | BRD4 | 1 |
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