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 |
|---|---|---|---|---|---|---|
59,863,139 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccc(N2CCCC2=O)cc1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 | sEH | 0 |
125,146,945 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Nc1cc(Cl)ccn1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2ccc3c(c2)C(O)CCC3)nc(Nc2cc(Cl)ccn2)n1 | HSA | 0 |
26,368,082 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCCNC(=O)CN.Cl | COC(=O)c1cc(N)ccc1Cl | COCCNC(=O)CNc1nc(Nc2ccc(Cl)c(C(=O)OC)c2)nc(NC(CC(=O)OC)C(=O)N[Dy])n1 | sEH | 0 |
7,232,558 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1nccc1CN | NCc1ccc(Oc2cccnc2)c(F)c1 | C=CCC(Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCc2ccnn2C)n1)C(=O)N[Dy] | sEH | 0 |
279,156,984 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cc1c(N)cccc1F | COc1cc2c(cc1CNc1nc(Nc3cccc(F)c3C)nc(N3CCCC[C@H]3C(=O)N[Dy])n1)OCO2 | BRD4 | 0 |
261,511,564 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | HSA | 0 |
86,414,583 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3nnc(Cl)cc3C)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | BRD4 | 0 |
9,790,281 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccnc1Br | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | C=CC[C@@H](Nc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(Nc2nccnc2Br)n1)C(=O)N[Dy] | BRD4 | 0 |
19,851,427 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(CN)c(Br)cn1 | NCCC1CCOC1 | CCC(C)C(Nc1nc(NCCC2CCOC2)nc(NCc2cc(OC)ncc2Br)n1)C(=O)N[Dy] | HSA | 0 |
130,430,388 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1cc(F)c(F)c(F)c1 | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCCc2coc3ccccc23)nc(Nc2cc(F)c(F)c(F)c2)n1 | BRD4 | 0 |
272,246,941 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3ccc4cnccc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n1C | HSA | 0 |
56,790,818 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cc1ccc(C[C@H](Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
122,042,723 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
242,579,155 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1ccc2c(c1)COC2=O | N#Cc1ncc(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)cc1C(F)(F)F | HSA | 0 |
84,932,767 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ncc(-c4ccccc4)s3)n2)nc1 | HSA | 0 |
89,150,120 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(Nc3ccc(F)cc3CO)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)n(-c2ccccc2)n1 | sEH | 0 |
285,629,385 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.NCC1CC2(C1)CC2(F)F | COC(=O)c1ccc(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 0 |
117,986,929 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.Cl.NCCN1CCS(=O)CC1 | Cc1c(CNc2nc(NCCN3CCS(=O)CC3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)oc2ccc(F)cc12 | HSA | 0 |
21,275,101 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CNC(=O)C1 | COC(=O)c1cc(N)cc(F)c1 | CCCCC(Nc1nc(NCC2CNC(=O)C2)nc(Nc2cc(F)cc(C(=O)OC)c2)n1)C(=O)N[Dy] | HSA | 0 |
71,364,776 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCC(F)(F)C(N)=O | Cl.NCc1ccsc1C(F)(F)F | NC(=O)C(F)(F)CNc1nc(NCc2ccsc2C(F)(F)F)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
58,088,098 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cl.Cl.NCC=Cc1cccnc1 | Cc1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | HSA | 0 |
243,798,517 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c(CO)c1 | HSA | 0 |
175,060,628 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCC3(OCCO)CCC3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
283,403,379 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2cccnc2N(C)C)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | BRD4 | 0 |
171,476,678 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Cc1nn(CCN)c(C)c1Cl | Cc1csc(Nc2nc(NCCn3nc(C)c(Cl)c3C)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)n1 | sEH | 0 |
147,421,801 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2nc(C)cc(C)n2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | HSA | 0 |
286,573,783 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CC(C)(CCC#N)CNc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
185,628,805 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1ccncc1Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | HSA | 0 |
107,076,275 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | NCC1CSCCN1Cc1ccccc1 | CS(=O)(=O)c1cccc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
189,037,752 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])c1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)c(C(F)(F)F)c1 | BRD4 | 0 |
263,168,661 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
107,100,971 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Nc1nc2c(s1)CCCC2 | Cc1cc(=O)oc2cc(Nc3nc(Nc4nc5c(s4)CCCC5)nc(N[C@@H](Cc4ccsc4)C(=O)N[Dy])n3)ccc12 | sEH | 0 |
147,323,063 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1nnn[nH]1 | COc1cc(F)ccc1Nc1nc(Nc2nnn[nH]2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | sEH | 0 |
134,676,401 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
261,822,009 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Cn1cc(N)cn1 | Cc1cc(Cl)nnc1Nc1nc(Nc2cnn(C)c2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
145,527,720 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(NCCc2nccc(C3CC3)n2)nc(NCCn2cnnn2)n1 | BRD4 | 0 |
167,251,711 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(NCC3(N4CCOCC4)CCOCC3)n2)c1 | HSA | 0 |
36,087,269 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN(C)C(=O)C1CCC(CN)O1.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | sEH | 0 |
228,495,831 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5ccc(-c6c[nH]c(=O)[nH]c6=O)cc5)nc(NCc5c(F)cccc5N5CCCC5)n4)[nH]c(=O)c3n2)cc1 | BRD4 | 0 |
104,100,760 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)c1ccco1 | HSA | 0 |
197,360,213 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | N#Cc1ccc(N)cc1 | CNC(=O)C(O)CNc1nc(Nc2ccc(C#N)cc2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | sEH | 0 |
50,879,092 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCCC3CCOC3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)o1 | HSA | 0 |
167,142,493 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1sc(Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c(C#N)c1C | HSA | 0 |
285,239,473 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2ccc(-n3cncn3)cc2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
242,165,491 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | CS(=O)(=O)NC1CCCC1CN.Cl | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)cc1F | HSA | 0 |
238,603,625 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | C=C1CCC(CN)CC1.Cl | COCc1ccccc1CN | C=C1CCC(CNc2nc(NCc3ccccc3COC)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)CC1 | sEH | 0 |
75,655,840 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCCc3nccn3C(F)F)nc(NC3(C(=O)N[Dy])CC3)n2)c(C)o1 | HSA | 0 |
134,383,126 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | NCc1ccon1 | Cc1cc(O)cc(C)c1Nc1nc(NCc2ccon2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
275,239,463 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cn1ncc2cc(N)ccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cn1ncc2cc(Nc3nc(Nc4ccc(F)c(C(F)(F)F)c4)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)ccc21 | sEH | 0 |
293,925,352 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(Nc3cc(Cl)ccc3F)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)c1C | HSA | 0 |
115,499,751 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | CC(=O)c1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c(F)c1 | BRD4 | 0 |
217,754,621 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2cccnc2C(=O)N[Dy])n1 | sEH | 0 |
153,478,694 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Nc1ccc2ncccc2c1 | O=C1CCc2cc(Nc3nc(Nc4ccc5ncccc5c4)nc(Nc4c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c4I)n3)ccc21 | sEH | 0 |
199,950,107 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
30,586,052 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1n[nH]c2cc(F)ccc12 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCN3CC=C(C)CC3)nc(Nc3n[nH]c4cc(F)ccc34)n2)cn1 | sEH | 0 |
123,418,073 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | COCOCCCN | COCOCCCNc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
107,236,245 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1ncnc2[nH]ncc12 | O=C(CCNc1nc(Nc2ncnc3[nH]ncc23)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1)Nc1ccncc1 | BRD4 | 0 |
223,979,816 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | sEH | 0 |
195,440,942 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nc(Cl)ncc2C)n1)Oc1ccccc1C | sEH | 0 |
88,602,528 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Cc1cc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
252,877,019 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cl.NCCC1CC1 | CCON(C)C(=O)CNc1nc(NCCC2CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | sEH | 0 |
97,363,707 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
289,299,744 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCCC3CCCC3(F)F)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
142,662,570 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
239,786,374 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | COc1cc2c(cc1CN)OCO2 | CCOC(=O)c1cnc(Nc2nc(NCC(=O)N[Dy])nc(NCc3cc4c(cc3OC)OCO4)n2)cn1 | HSA | 0 |
249,837,709 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1cc(CNc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
288,971,710 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | CS(=O)CCCCN | COc1ccc(CNc2nc(NCCCCS(C)=O)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
288,220,416 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | Cl.NCC1C=CCC1 | O=C(NCCCNc1nc(NCC2C=CCC2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)C1CCC1 | BRD4 | 0 |
55,485,360 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1ccc(N2CCOCC2=O)cc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2ccncc2Cl)n1 | BRD4 | 0 |
262,828,187 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | NCC1(C2CC2)CCCO1 | COc1ccc(Nc2nc(NCC3(C4CC4)CCCO3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1[N+](=O)[O-] | sEH | 0 |
238,122,036 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCCOC1CCS(=O)(=O)C1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCCOC2CCS(=O)(=O)C2)nc(NCC2(CC(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
264,666,901 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cnc(Cl)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 | HSA | 0 |
252,005,001 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | NCC1CCCn2ccnc21 | Cc1cc(=O)oc2cc(Nc3nc(NCC4CCCn5ccnc54)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(F)c4)n3)ccc12 | BRD4 | 0 |
8,485,517 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)cnc1Cl | Cl.NCCS(=O)(=O)C1CCOCC1 | C=CCC[C@@H](Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2cc(Cl)cnc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
29,260,300 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | HSA | 0 |
285,495,924 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | NCc1cnc(-c2ccccc2)o1 | CC(CNc1nc(NCc2cnc(-c3ccccc3)o2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1)OC(C)(C)C | BRD4 | 0 |
104,371,562 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 0 |
165,172,593 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | BRD4 | 0 |
141,119,612 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2OCCc3ccsc32)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | sEH | 0 |
156,878,732 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 0 |
212,144,795 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCC[C@@H]2COC[C@H]2O)n1 | sEH | 0 |
61,359,475 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cl.NCCn1cnnn1 | Cc1cc(C)nc(Nc2nc(NCCn3cnnn3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)n1 | HSA | 0 |
60,418,331 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCc1cnc(Cl)s1 | Cc1cccc(Nc2nc(NCc3cnc(Cl)s3)nc(NCc3ccc(O)c4ncccc34)n2)c1C(=O)N[Dy] | sEH | 0 |
174,969,962 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)C1=O | sEH | 0 |
33,413,378 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | NCC1(C2CC2)CCCO1 | N#Cc1ccsc1N | COc1cc(Nc2nc(NCC3(C4CC4)CCCO3)nc(Nc3sccc3C#N)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
101,473,226 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
283,493,942 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Cl.NCC1CCC2(CCC2)CO1 | COc1c(F)cc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)cc1F | sEH | 0 |
116,774,066 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cc1cccc(N)c1Cl | COC(CNc1nc(Nc2cccc(C)c2Cl)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
172,982,670 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3cc(Br)ccc3CO)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 0 |
28,903,871 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1cc(C#N)c(N)s1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2sc(C)cc2C#N)n1 | sEH | 0 |
245,856,218 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.Cl.NCC(O)c1ccncc1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC(O)COc2ccccc2Br)nc(NCC(O)c2ccncc2)n1)N[Dy] | sEH | 0 |
95,606,027 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.Cl.NCc1ccc2ccccc2n1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3ccc4ccccc4n3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
93,140,640 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | NCCC1CCOC1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCC2CCOC2)nc(NCC(=O)N2CCCO2)n1 | BRD4 | 0 |
236,473,001 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC(c1cccc(F)c1)N1CCOCC1 | CC(CNc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 0 |
24,407,454 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1nccn1-c1ncccc1CN | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCc2cccnc2-n2ccnc2C)nc(Nc2cccc(CC)c2C(=O)N[Dy])n1 | BRD4 | 0 |
281,833,375 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCC23CCCC(CO2)C3)nc(Nc2cc(F)cc(F)c2)n1 | HSA | 0 |
174,926,600 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cl.NCCN1CCCS1(=O)=O | O=C(NCCNc1nc(NCCN2CCCS2(=O)=O)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1)c1ccc(Cl)cc1 | sEH | 0 |
94,571,478 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
180,980,974 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | COc1ccc([N+](=O)[O-])c(N)n1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc(Br)cc3C(=O)N[Dy])nc(Nc3nc(OC)ccc3[N+](=O)[O-])n2)C1 | HSA | 0 |
165,488,346 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)cn1 | BRD4 | 0 |
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