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 |
|---|---|---|---|---|---|---|
225,218,512 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCCc2coc3ccccc23)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | HSA | 0 |
161,438,144 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | sEH | 0 |
284,485,920 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | NCCOc1cccnc1 | CCSCCNc1nc(NCCOc2cccnc2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
280,151,246 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | N#CC1=C(N)CCC1 | CN1CCN(Cc2cccc(Nc3nc(NC4=C(C#N)CCC4)nc(N4CCC[C@H]4C(=O)N[Dy])n3)c2)CC1 | sEH | 0 |
52,580,828 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1ncco1 | COc1ccccc1OCCCCNc1nc(Nc2ncco2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
91,752,417 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cc1cc(CN)c(C)s1 | COc1cc(CNc2nc(NCc3cc(C)sc3C)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 0 |
223,268,843 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | COc1cnc(N)cn1 | COc1cnc(Nc2nc(Nc3cnc(Br)cn3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)cn1 | sEH | 0 |
257,439,952 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CSc1ccc(CN)o1.Cl | Cl.NCc1nc2ccccc2o1 | CSc1ccc(CNc2nc(NCc3nc4ccccc4o3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)o1 | HSA | 0 |
28,551,161 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | N#Cc1c(N)cccc1F | COCc1ccc(Nc2nc(Nc3cccc(F)c3C#N)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1 | sEH | 0 |
67,905,824 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(F)ncc1CN | Cc1nc(N)ccc1Cl | Cc1cc(F)ncc1CNc1nc(Nc2ccc(Cl)c(C)n2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | sEH | 0 |
214,700,403 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Cl.NCCc1ccno1 | CC1(C)CCOC1CCNc1nc(NCCc2ccno2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | BRD4 | 0 |
64,163,940 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2ncoc2c1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc5ncoc5c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)sc2c1 | BRD4 | 0 |
110,628,644 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)C1 | sEH | 0 |
91,924,011 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1ccnc(Cl)c1Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
45,438,873 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCCCCN3CCCC3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)c(=O)[nH]1 | BRD4 | 0 |
137,505,599 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | NCCS(=O)Cc1ccccc1 | COc1c(F)cccc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | sEH | 0 |
34,632,243 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(Cl)cnc1Cl | NCc1ccccc1N1CCOCC1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3cc(Cl)cnc3Cl)n2)c1 | BRD4 | 0 |
280,651,291 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCc2cnoc2C2CC2)nc(N2CCC[C@H]2C(=O)N[Dy])n1)c1ccc(F)cc1 | HSA | 0 |
272,048,579 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCCCCN2CCCC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
173,593,320 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(Nc3ccnc(C)c3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
80,962,028 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | N#Cc1nc[nH]c1N | Cc1cc(C#N)cnc1Nc1nc(Nc2[nH]cnc2C#N)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | sEH | 0 |
228,316,720 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Nc1ccc2nccn2c1 | NC(=O)NCCNc1nc(Nc2ccc3nccn3c2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 0 |
145,894,642 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(Nc2ccccc2-c2nnn[nH]2)n1 | HSA | 0 |
129,797,834 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nc(N[C@H]4CCC[C@@H]4C(=O)N[Dy])n3)c2)CC1 | sEH | 0 |
36,907,729 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2c(c1)CCC2=O | Nc1cnc(Cl)cn1 | COc1ccc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3cnc(Cl)cn3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
61,405,201 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3ccc(C)c(Br)c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)n1 | HSA | 0 |
223,075,804 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cl.N#CC1(NC(=O)CN)CC1 | N#CC1(NC(=O)CNc2nc(NCc3ccccn3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)CC1 | HSA | 0 |
52,862,611 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1ccc(O)cc1C(F)(F)F | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | HSA | 0 |
165,982,410 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2cc(C)c([N+](=O)[O-])cn2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | BRD4 | 0 |
137,195,294 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2cn[nH]c2)n1 | sEH | 0 |
54,257,815 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cc(F)ccn1 | NCc1cn2cc(Cl)ccc2n1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3cc(F)ccn3)n2)c1C | HSA | 0 |
62,057,834 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | NCCN1CC[C@@H](O)C1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2nc(F)cc(F)n2)n1 | sEH | 0 |
141,806,201 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ccc(F)c(C(=O)OC)c3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c1 | sEH | 0 |
95,967,238 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Cl.Cl.NCc1ncc[nH]1 | CCN1C(=O)C[C@H](CNc2nc(NCc3ncc[nH]3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | HSA | 0 |
159,118,630 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | NCCN1CCCOCC1 | CC(CNc1nc(NCCN2CCCOCC2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1)S(C)=O | HSA | 0 |
113,042,523 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3ccncn3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)s1 | BRD4 | 0 |
8,338,416 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cccc(N)n1 | Nc1[nH]c(=O)ncc1F | C=CCC[C@@H](Nc1nc(Nc2cccc(C#N)n2)nc(Nc2[nH]c(=O)ncc2F)n1)C(=O)N[Dy] | BRD4 | 0 |
140,912,711 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3cc(C)c([N+](=O)[O-])cn3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)cc1C | sEH | 0 |
167,622,363 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | Nc1ccc2cn[nH]c2c1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3ccc(O)cn3)n2)c1 | BRD4 | 0 |
86,687,004 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
126,158,594 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3cc(N4CCCC4)ccn3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)CCN1 | sEH | 0 |
47,248,076 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)nc(Nc3cccc4ccc(C)nc34)n2)cc(Cl)n1 | sEH | 0 |
145,800,350 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | sEH | 0 |
56,707,799 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(CN)Oc1ccc(Cl)cc1 | Nc1ccc(Cl)nc1Cl | Cc1ccc(C[C@H](Nc2nc(NCC(C)Oc3ccc(Cl)cc3)nc(Nc3ccc(Cl)nc3Cl)n2)C(=O)N[Dy])cc1 | sEH | 0 |
246,451,721 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1n[nH]c2cc(F)ccc12 | COc1c(F)ccc(F)c1CNc1nc(Nc2n[nH]c3cc(F)ccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 0 |
94,652,479 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2ccc3c(c2)OCCCO3)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 0 |
285,050,243 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NC3=C(C#N)CCC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)nc1C | sEH | 0 |
216,147,376 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Nc1cc(F)cc(F)c1 | Cc1cnc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)s1 | HSA | 0 |
236,960,038 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC(=O)NCc1ccncc1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC(=O)NCc3ccncc3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1 | HSA | 0 |
70,839,060 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CC(=O)SCCN.Cl | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCCSC(C)=O)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
32,501,620 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1ccc(F)c(Cl)c1F | Nc1ncc[nH]c1=O | COc1cc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(Nc3ncc[nH]c3=O)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
91,397,799 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1ncco1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2ncco2)n1 | BRD4 | 0 |
2,090,671 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccccc1-c1nnn[nH]1 | Nc1ccc2nccn2c1 | C#CC[C@@H](Nc1nc(Nc2ccc3nccn3c2)nc(Nc2ccccc2-c2nnn[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
171,916,166 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3cc(F)cc(F)c3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)sn1 | sEH | 0 |
280,163,233 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1nc(C2CC2)cs1 | CNC(=O)c1ccc(Nc2nc(Nc3nc(C4CC4)cs3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)cc1F | HSA | 0 |
94,762,147 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(Nc3ncccc3F)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
188,516,139 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | Nc1nc[nH]n1 | CC(C)(C)c1ccc(O)c(Nc2nc(Nc3nc[nH]n3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)c1 | BRD4 | 0 |
289,451,632 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCC3(O)CC3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)n1C | HSA | 0 |
143,701,849 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | HSA | 0 |
61,259,487 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | NCc1cnns1 | COc1cc(F)ccc1Nc1nc(NCc2cnns2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 0 |
117,969,545 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2(S(C)=O)CCC2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
119,209,842 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCC4CCN(C(N)=O)C4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)ccc12 | BRD4 | 0 |
136,422,637 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3cc(OC)nc4ccccc34)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)[nH]1 | HSA | 0 |
39,785,651 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCC1CC2CC1C1CC21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1cccc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(NCC3CC4CC3C3CC43)n2)c1C(=O)N[Dy] | sEH | 0 |
138,748,331 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Cc1cc(CN)c(C)o1 | Cc1ccc(Cl)c(Nc2nc(NCc3cc(C)oc3C)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1 | sEH | 0 |
288,659,796 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1nnn[nH]1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(Nc2nnn[nH]2)nc(Nc2nc(-c3cccnc3)cs2)n1 | BRD4 | 0 |
201,350,301 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(Nc4ccc(-n5cccc5)cc4)nc(Nc4ccc(F)c(C(=O)N[Dy])c4F)n3)CCCO2)cn1 | BRD4 | 0 |
270,120,631 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3cncc(Cl)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1C(F)(F)F | HSA | 0 |
162,120,363 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)nn1 | BRD4 | 0 |
284,919,636 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CCC4(CCC4)CO3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
182,155,385 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Cl.NCc1cc(=O)[nH]c2ccccc12 | COC1(C(F)(F)CNc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)CCOCC1 | sEH | 0 |
49,702,598 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | Nc1cc[nH]n1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2cc[nH]n2)n1 | sEH | 0 |
294,352,878 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cnc(N)cn1 | Nc1cccc(OCc2ccccc2)c1 | COC(=O)c1cnc(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
14,658,245 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)cnc1Br | sEH | 0 |
234,297,256 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(CN)S(N)(=O)=O.Cl | Nc1nccc2cccnc12 | CC(CNc1nc(Nc2nccc3cccnc23)nc(N2CC(C(=O)N[Dy])C2)n1)S(N)(=O)=O | HSA | 0 |
198,739,072 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | NCC1CSCCN1Cc1ccccc1 | Cc1sc(CCNc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)nc1-c1ccccc1 | HSA | 0 |
83,421,825 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
37,697,080 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cnc2n1CCOC2 | NCC1CCC2CC2C1 | COc1ccc([C@H](Nc2nc(NCc3cnc4n3CCOC4)nc(NCC3CCC4CC4C3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
4,815,453 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.Cn1cncc1CN | Nc1ccc2nsnc2c1 | C#CC[C@H](Nc1nc(NCc2cncn2C)nc(Nc2ccc3nsnc3c2)n1)C(=O)N[Dy] | BRD4 | 0 |
216,719,692 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Nc1ccc2nccnc2c1Br | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(Nc2cccnc2Cl)nc(Nc2ccc3nccnc3c2Br)n1 | HSA | 0 |
52,539,468 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Nc1nc2ccccc2s1 | COc1cc(CNc2nc(Nc3nc4ccccc4s3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 0 |
191,640,461 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3cccc(CN4CCCCC4)c3)n2)c(F)c1 | sEH | 0 |
189,088,172 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Nc1n[nH]c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3n[nH]c4ncccc34)n2)c(C(F)(F)F)c1 | sEH | 0 |
240,252,107 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | NCC(c1cccs1)N1CCOCC1 | O=C(CNc1nc(NCC2CCCOC2)nc(NCC(c2cccs2)N2CCOCC2)n1)N[Dy] | sEH | 0 |
257,810,766 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 0 |
95,440,738 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2csc(=O)[nH]2)nc(NCc2cc(C(F)(F)F)co2)n1 | HSA | 0 |
9,852,885 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cc1cc(C)nc(N)n1 | C=CC[C@H](Nc1nc(NC[C@H]2C[C@H](c3nnc(C(C)C)[nH]3)C[C@H]2O)nc(Nc2nc(C)cc(C)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
159,819,436 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)c1 | HSA | 0 |
171,095,884 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | NCc1cccc(N2CCOCC2)c1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCc4cccc(N5CCOCC5)c4)nc(Nc4cc(Cl)ncc4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | HSA | 0 |
107,393,390 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCCn2cnnn2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | sEH | 0 |
190,712,326 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | NCc1cnc(N2CCOCC2)c(F)c1 | CC(CNc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1)N1CCC1 | HSA | 0 |
265,774,011 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2nc(-c3cccnc3)cs2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 0 |
231,658,666 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCN1C(=O)C[C@H](CNc2nc(NCC(c3cncn3C)N3CCCC3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)[C@H]1c1ccncc1 | HSA | 0 |
94,504,242 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NCc2cccc3c2OCO3)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)c1ccccc1F | BRD4 | 0 |
254,617,124 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCCCCN3CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | sEH | 0 |
38,345,797 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | CC(CN)OC(C)(C)C.Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(C)OC(C)(C)C)nc(NCC2(OC)CCOC2)n1 | HSA | 0 |
166,991,749 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c1 | HSA | 0 |
214,349,344 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c(C)o1 | HSA | 0 |
128,746,931 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1nc2ccccc2s1 | COC(=O)c1cncc(Nc2nc(NCc3nc4ccccc4s3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1 | sEH | 0 |
287,616,716 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(Nc2nnc(S)s2)nc(Nc2ccc3nccnc3c2Br)n1 | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.