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 |
|---|---|---|---|---|---|---|
10,692,118 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-n2cncn2)cc1 | N#CC1=C(N)CCC1 | C=CC[C@H](Nc1nc(NC2=C(C#N)CCC2)nc(Nc2ccc(-n3cncn3)cc2)n1)C(=O)N[Dy] | HSA | 0 |
234,129,490 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cccc(N2CCCC2)c1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])C1CCN(c2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3cccc(N4CCCC4)c3)n2)C1 | HSA | 0 |
37,181,621 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Nc1cccnc1Cl | COc1ccc([C@H](Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3cccnc3Cl)n2)C(=O)N[Dy])cc1 | sEH | 0 |
27,715,802 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCCc1nccn1C(F)F | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3nccn3C(F)F)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)c1 | sEH | 0 |
260,767,962 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Nc1ccc2cn[nH]c2c1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4ccc5cn[nH]c5c4)nc(N[C@H](CC(=O)N[Dy])c4cccs4)n3)n2)cc1 | BRD4 | 0 |
46,436,078 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCC1CCCn2ccnc21 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC2CCCn3ccnc32)nc(Nc2ccc(O)cc2Cl)n1 | sEH | 0 |
250,571,143 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2nncs2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 0 |
211,118,176 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cc(Br)ccn4)nc(Nc4cccc(C(=O)N[Dy])c4C(=O)O)n3)sc2c1 | HSA | 0 |
289,211,783 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(NCc2ccc[n+]([O-])c2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
293,178,657 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCc1nnc2ncccn12 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2nnc3ncccn23)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
137,911,665 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
67,754,897 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(C)(CN)C1CC1 | Cc1csc(N)n1 | COC(C)(CNc1nc(Nc2nc(C)cs2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1)C1CC1 | sEH | 0 |
94,469,964 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCCNC(=O)c2cccnc2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)Sc1ccccc1 | BRD4 | 0 |
109,059,795 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cc1ccc(CN)n1C | CCOCCCNc1nc(NCc2ccc(C)n2C)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | BRD4 | 0 |
162,326,213 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | NCC12CC=CC(C1)OC2 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCC23CC=CC(C2)OC3)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 0 |
73,112,280 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cl.Cl.NCc1ncc[nH]1 | CCOC(CNc1nc(NCc2ncc[nH]2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1)CN(C)C | BRD4 | 0 |
184,046,134 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Nc1cnccn1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccncn3)nc(Nc3cnccn3)n2)cc1C(F)(F)F | HSA | 0 |
187,611,641 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cc1cc(Cl)ncc1N | COCC1(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cnc(Cl)cc3C)n2)CCCCC1 | sEH | 0 |
77,171,351 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])C1(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3nc(F)nc4nc[nH]c34)n2)CCC1 | sEH | 0 |
158,243,215 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(OC)cn2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
52,020,827 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1cccc2c1OCO2 | NCc1cnn(Cc2ccccc2)c1 | Cc1cc(C)c(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(NCc3cccc4c3OCO4)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
136,569,441 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Nc1nccc(=O)[nH]1 | Cc1ccc(Cl)c(Nc2nc(Nc3nccc(=O)[nH]3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)c1 | BRD4 | 0 |
56,195,092 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCn1cnnn1 | Cc1cc(Cl)ncc1N | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCn3cnnn3)nc(Nc3cnc(Cl)cc3C)n2)cc1 | HSA | 0 |
122,246,669 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1cnc(Cl)cn1 | COc1c(F)cc(Nc2nc(Nc3cnc(Cl)cn3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1F | sEH | 0 |
209,256,697 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1nccc(=O)[nH]1 | CC1(CCCCNc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3nccc(=O)[nH]3)n2)OCCO1 | HSA | 0 |
111,493,869 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(C)c(Cl)cn3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)o1 | BRD4 | 0 |
272,814,148 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1ccc2cnccc2c1 | Cc1nnc(CCCNc2nc(Nc3ccc4cnccc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)s1 | HSA | 0 |
232,082,672 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Nc1nccs1 | CC(=O)c1cccc(Nc2nc(Nc3nccs3)nc(N3CCCC3C(=O)N[Dy])n2)c1 | sEH | 0 |
93,570,929 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc3nccnc3c2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | sEH | 0 |
178,872,264 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1ccc2cn[nH]c2c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | BRD4 | 0 |
280,222,716 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
172,325,157 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1ccc2cccc(N)c2n1 | COC(=O)c1cccc(Nc2nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])nc(Nc3cccc4ccc(C)nc34)n2)n1 | BRD4 | 0 |
71,147,966 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cc1c(Br)cncc1CN.Cl.Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1c(Br)cncc1CNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
219,074,878 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | C=CCOCCCN | C=CCOCCCNc1nc(NCC#CCC)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
138,435,551 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | NCC1CSCCN1Cc1ccccc1 | CC1(CNc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)CCC2(CC1)OCCO2 | sEH | 0 |
200,698,355 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.NCc1cccc2cc[nH]c12 | COc1c(F)ccc(F)c1CNc1nc(NCc2cccc3cc[nH]c23)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | sEH | 0 |
93,446,946 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1)c1ccco1 | BRD4 | 0 |
292,292,147 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(S(C)(=O)=O)c(F)c2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
199,931,742 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)[nH]1 | BRD4 | 0 |
184,443,565 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Nc1ccc2cc(Br)ccc2c1 | CSCc1nnc(CNc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ccc4cc(Br)ccc4c3)n2)[nH]1 | HSA | 0 |
146,323,326 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Cl.NCCCNC(=O)C1CCC1 | Cc1cc(=O)oc2cc(Nc3nc(NCCCNC(=O)C4CCC4)nc(Nc4c(Cl)cc(F)cc4C(=O)N[Dy])n3)ccc12 | BRD4 | 0 |
270,173,838 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(Nc3nccnc3Br)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1 | BRD4 | 0 |
14,144,688 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncccc1F | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2cc(C(C)(C)C)ccc2O)nc(Nc2ncccc2F)n1)C(=O)N[Dy] | BRD4 | 0 |
150,761,008 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1cc(=O)[nH]c(=S)[nH]1 | Cc1ccncc1Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | HSA | 0 |
207,873,926 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(Nc4nc(Cl)c5cc[nH]c5n4)nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])n3)c2O)c1 | sEH | 0 |
163,599,827 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | Br.Br.NCC1CCCN1c1cccnn1 | COC(=O)c1cc(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cs1 | sEH | 0 |
251,011,804 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Nc1ccc(Br)c(F)n1 | Cc1nc(Nc2nc(Nc3ccc(Br)c(F)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)ccc1Cl | HSA | 0 |
287,619,770 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 0 |
87,805,754 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(Cl)ncn1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(Cl)ncn2)n1 | sEH | 0 |
109,069,431 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | COC(=O)c1nccnc1N | CCS(=O)(=O)N1CC(CNc2nc(Nc3nccnc3C(=O)OC)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
12,027,769 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cl.NCC1CC12CCOCC2 | CC(C)CC(C)(CNc1nc(NCC2CC23CCOCC3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
92,082,571 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2nc3ccccc3s2)n1 | HSA | 0 |
67,930,087 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(N)on1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)on1 | HSA | 0 |
225,675,680 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1cnccn1 | CN1CCN(CCNc2nc(Nc3cnccn3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)CC1 | sEH | 0 |
247,119,518 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 0 |
31,409,595 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(F)c(Cl)c1 | Nc1ccc(Cl)nc1Cl | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3ccc(Cl)nc3Cl)n2)cn1 | BRD4 | 0 |
184,002,416 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3ccc4cnccc4c3)n2)CCC1 | sEH | 0 |
241,022,741 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | COc1cc(C#N)c(F)cc1N | COc1cc2c(cc1CNc1nc(Nc3cc(F)c(C#N)cc3OC)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n1)OCO2 | sEH | 0 |
241,652,229 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
254,237,705 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c(CO)c1 | sEH | 0 |
35,739,372 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(-c2ccccc2)[nH]n1 | COc1ccc(C[C@H](Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
84,622,986 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NCC2(O)CC2)n1 | BRD4 | 0 |
94,617,001 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 0 |
261,871,476 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1ccc2cccc(Nc3nc(NCc4cnc(N5CCOCC5)c(F)c4)nc(N4CCC[C@H]4CC(=O)N[Dy])n3)c2n1 | BRD4 | 0 |
290,305,876 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@H]1CCN1c1nc(NCc2ccncc2C(F)(F)F)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 0 |
24,906,193 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(CN)c1nccs1 | CCc1cccc(Nc2nc(NCC(C)c3nccs3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c1C(=O)N[Dy] | HSA | 0 |
102,839,406 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCc3nc(C)c(C)o3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)o1 | BRD4 | 0 |
218,292,554 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1ncco1 | Cc1ccc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ncco3)n2)cc1Br | sEH | 0 |
43,136,358 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCc1ccc[nH]c1=O | CN(C)C(CN)c1ccco1 | CSc1ncc(Nc2nc(NCc3ccc[nH]c3=O)nc(NCC(c3ccco3)N(C)C)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
194,296,710 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | NCCCc1cc(=O)[nH][nH]1 | Cc1cc(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)ccn1 | BRD4 | 0 |
117,529,667 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3ccc4c(c3)OCO4)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)n1C | sEH | 0 |
78,726,835 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | CN(Cc1ccco1)Cc1ccccc1CN | COc1cccc(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)n1 | HSA | 0 |
8,868,031 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(C(=O)CN)CC1 | Nc1ccc2c(c1)OCO2 | C=CC[C@@H](Nc1nc(NCC(=O)N2CCN(C)CC2)nc(Nc2ccc3c(c2)OCO3)n1)C(=O)N[Dy] | HSA | 0 |
24,949,934 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cccc(N2CCCC2)c1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CCc1cccc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)c1C(=O)N[Dy] | sEH | 0 |
161,681,240 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cn1cc(N)cn1 | Cc1nccn1-c1ncccc1CNc1nc(Nc2cnn(C)c2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | sEH | 0 |
165,925,079 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(C#C[Si](C)(C)C)nc2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | sEH | 0 |
220,956,634 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | Nc1noc2ccc(F)cc12 | O=C(N[Dy])c1cncc(Nc2nc(Nc3ccc(-c4ccccc4)cn3)nc(Nc3noc4ccc(F)cc34)n2)n1 | HSA | 0 |
173,623,005 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cc1ccc(O)c(CNc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
223,984,163 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])c1sc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NCC3CCCC4(CCC4)C3O)n2)nc1C(F)(F)F | sEH | 0 |
104,109,168 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCCNC(=O)c2ccn[nH]2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | BRD4 | 0 |
127,149,278 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCC2CC3(CCC3)CO2)nc(NCCN2CC3CCC2C3)n1 | sEH | 0 |
190,516,917 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1)Sc1ccccc1 | BRD4 | 0 |
31,442,635 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CN(C)c1cccnc1CN | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ncccc3N(C)C)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)cn1 | HSA | 0 |
259,801,133 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cl.NCc1cnsc1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCc2cnsc2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)C(=O)N1CCCC1 | sEH | 0 |
278,352,749 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.N#Cc1ccc(CN)nc1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1ccc(CNc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)nc1 | sEH | 0 |
119,266,007 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NCc2ncccc2F)n1 | sEH | 0 |
256,473,368 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cc1nncn1CCCN.Cl | CC(C)c1nc(N)sc1Br | Cc1nncn1CCCNc1nc(Nc2nc(C(C)C)c(Br)s2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
278,641,701 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1 | BRD4 | 0 |
246,690,324 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)nc1 | BRD4 | 0 |
95,405,745 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)ccc1C(C)O | BRD4 | 0 |
8,020,679 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)cc1Br | Cl.Cn1cc(CN)c(Br)n1 | C=CCC[C@@H](Nc1nc(NCc2cn(C)nc2Br)nc(Nc2ccc(C)c(Br)c2)n1)C(=O)N[Dy] | sEH | 0 |
237,205,053 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NC[C@@H]1CCC(=O)N1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NC[C@@H]2CCC(=O)N2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
80,672,800 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCC(C)OC(C)(C)C)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c1 | HSA | 0 |
110,500,921 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(NCC3CCNC(=O)C3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)ccc1F | HSA | 0 |
1,118,479 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | NCC(c1cccs1)N1CCOCC1 | C#CC[C@@H](Nc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | HSA | 0 |
34,550,928 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCN1CCC2(C1)OCCO2 | Nc1ccc2ncccc2c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3ccc4ncccc4c3)n2)c1 | BRD4 | 0 |
6,565,854 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cn1c(N)cc(=O)n(C)c1=O | C=CCC(Nc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)C(=O)N[Dy] | BRD4 | 0 |
255,023,467 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1nnc(S)s1 | CC1CN(c2cc(CNc3nc(Nc4nnc(S)s4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Br)cc4)n3)ccn2)CCO1 | HSA | 0 |
213,987,033 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCC1(CO)CC=CC1 | Cc1nnc(CCCNc2nc(NCC3(CO)CC=CC3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
59,648,291 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | sEH | 0 |
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