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 |
|---|---|---|---|---|---|---|
97,916,013 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
224,002,084 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1sc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NCc3cocn3)n2)nc1C(F)(F)F | HSA | 1 |
74,130,134 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Nc1nc2ccc(Cl)cc2s1 | CC(C)CC(C)(CNc1nc(Nc2nc3ccc(Cl)cc3s2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
83,605,484 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCc3cn4cccc(F)c4n3)n2)CC1 | sEH | 1 |
82,527,728 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCNC(=O)C3CCC3)nc(NCc3ccccc3N3CCOCC3)n2)CC1 | sEH | 1 |
30,318,760 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nnn[nH]1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nnn[nH]2)n1 | HSA | 1 |
177,372,999 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nccnc1Cl | O=C(N[Dy])c1ccc(I)cc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2nccnc2Cl)n1 | BRD4 | 1 |
103,367,405 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | sEH | 1 |
209,049,522 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cnc(N2CCOCC2)c(F)c1 | O=C1NCc2cc(Nc3nc(NCc4cnc(N5CCOCC5)c(F)c4)nc(Nc4cccc(Br)c4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
190,982,384 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCSSC)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | sEH | 1 |
81,718,670 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | C=C(Cl)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | sEH | 1 |
40,840,968 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
83,073,713 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCCOc1cccnc1 | COc1cccc(-c2cc(Nc3nc(NCCOc4cccnc4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)on2)c1 | sEH | 1 |
962,601 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Br.NCc1cccc(Br)n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc3c(c2)COC3=O)n1 | BRD4 | 1 |
72,201,601 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1nc2c(s1)CCCC2 | COc1cncc(Nc2nc(Nc3nc4c(s3)CCCC4)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
81,984,770 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cl.NCc1cccc2cc[nH]c12 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cccc4cc[nH]c34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
246,726,524 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2c(c1)COC2=O | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3c(c2)COC3=O)n1)N[Dy] | sEH | 1 |
207,472,951 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | HSA | 1 |
18,342,918 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1Cl | NCc1cc(C(F)F)on1 | CC(C)CC(Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2ccc(F)cc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
82,647,968 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
51,086,063 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1cncc(F)c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2cncc(F)c2)nc(Nc2ccc3cnccc3c2)n1 | sEH | 1 |
18,337,137 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1F | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
104,581,166 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(Nc3nncs3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)sc2c1CCCC2 | sEH | 1 |
83,515,859 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1ncc([N+](=O)[O-])cn1 | N#Cc1ncc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)cc1C(F)(F)F | sEH | 1 |
83,295,611 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc[n+]([O-])c3)nc(NCc3ccccc3N3CCOCC3)n2)CC1 | sEH | 1 |
180,640,134 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1cc2n(n1)CCCO2 | O=C(N[Dy])c1cc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccc1Br | BRD4 | 1 |
104,180,794 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Nc1nc2cccc(Br)n2n1 | Cn1cc(-c2ccccc2CNc2nc(Nc3nc4cccc(Br)n4n3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cn1 | HSA | 1 |
203,546,410 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CS(=O)(=O)Nc1cccc(N)c1 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
14,347,770 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COC(=O)c1ccc(N)cc1OC | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(C(=O)OC)c(OC)c2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
229,054,914 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
104,194,165 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | NCc1noc2c1COCC2 | N#CC1=C(Nc2nc(NCc3noc4c3COCC4)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)CCC1 | HSA | 1 |
195,488,764 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)CCOCC1 | HSA | 1 |
82,063,412 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CC(C)(CN)CCC#N | Cc1cc(F)ncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(C)CCC#N)n1 | sEH | 1 |
130,174,167 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccon1 | Cn1cc(Nc2nc(NCc3ccon3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
125,792,099 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)sc1C | sEH | 1 |
96,861,178 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3cccc4cnccc34)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c1 | HSA | 1 |
206,786,027 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2cc(N3CCCC3)ccn2)n1 | sEH | 1 |
74,187,345 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(Nc3cc(C(=O)OCC)ccc3O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
83,706,434 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cc1csc(N)n1 | Cc1csc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3Cl)n2)n1 | sEH | 1 |
2,048,439 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | CC(CN)c1nccs1 | C#CC[C@@H](Nc1nc(NCC(C)c2nccs2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
195,131,497 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1ccsc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2sccc2C(=O)OC)n1 | HSA | 1 |
47,553,202 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(F)c(C#N)c2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | HSA | 1 |
82,439,474 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCC1CCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCC3)nc(NCC3(CO)CC4C=CC3C4)n2)CC1 | sEH | 1 |
167,151,460 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3nccn3-c3ccccc3)nc(NCC3(c4ccncc4)CC3)n2)c1 | HSA | 1 |
180,721,380 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])c1cc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc4c(c3)CNC4=O)n2)ccc1Br | BRD4 | 1 |
122,280,621 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(CN)Cn1cccn1 | COc1ccc(Nc2nc(NCC(C)Cn3cccn3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
73,761,932 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)cc1CO | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)cc2CO)n1 | sEH | 1 |
103,918,816 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cn1ncc(C#N)c1N | Cc1cnc(Cl)cc1Nc1nc(Nc2c(C#N)cnn2C)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
235,257,695 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cnc(Cl)cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])C1CN(c2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cnc(Cl)cn3)n2)C1 | sEH | 1 |
84,158,782 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1ccc(OC)c(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCc3ccc4[nH]c(C)cc4c3)n2)c1 | HSA | 1 |
50,374,113 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | NCc1nc2ccccc2s1 | COc1ccc(CNc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c(C)c1OC | BRD4 | 1 |
83,623,478 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Nc1cc(=O)[nH]c(=O)[nH]1 | O=c1cc(Nc2nc(NCc3cccnc3OC(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]c(=O)[nH]1 | sEH | 1 |
104,005,342 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)N1 | HSA | 1 |
82,081,835 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ncc1Cl | sEH | 1 |
103,285,395 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nccc(Cl)n1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(Nc2nccc(Cl)n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
14,407,740 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COc1cc(F)c(Cl)cc1N | Cl.Cn1cc(N)ccc1=O | COc1cc(F)c(Cl)cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | BRD4 | 1 |
118,784,763 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc(F)c(C(F)(F)F)c1 | CC(C)(CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1)C(=O)N1CCCC1 | BRD4 | 1 |
284,884,413 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cn1cc(Nc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
85,736,732 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCCC2CSC2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
124,461,537 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCC1CCC2CC2C1 | COc1ccc(Nc2nc(NCC3CCC4CC4C3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
104,707,600 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCON(CC)C(=O)CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 1 |
17,302,269 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CC(C)(C)OCC(Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
176,893,416 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | NCc1noc2c1COCC2 | Cc1ccc(O)c(CNc2nc(NCc3noc4c3COCC4)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
187,423,200 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | N#Cc1ccsc1N | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4sccc4C#N)n3)n[nH]c2C1(C)C | BRD4 | 1 |
97,465,489 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2cn[nH]c2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
83,140,583 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1 | sEH | 1 |
125,780,608 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC(O)c2ccncc2)n1 | HSA | 1 |
64,935,748 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cnc2n1CCOC2 | NCc1ccc(F)nc1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccc(F)nc3)nc(NCc3cnc4n3CCOC4)n2)C(=O)N[Dy])cc1 | HSA | 1 |
5,319,831 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | C#CC[C@H](Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
82,272,311 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4CC5CC4C4CC54)n3)cn2)CC1 | sEH | 1 |
222,133,213 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])c1ccncc1Nc1nc(NCCc2ncc(Br)s2)nc(Nc2ccc3cn[nH]c3c2)n1 | HSA | 1 |
83,363,090 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCCC3)nc(NCC3CCCN3c3cccnn3)n2)CC1 | sEH | 1 |
74,900,140 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2ncnc(Cl)c2Cl)n1 | HSA | 1 |
163,914,842 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 1 |
18,013,341 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC=C(Cl)Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC=C(Cl)Cl)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
82,216,523 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cncc(F)c3)nc(NCC(c3cccs3)N3CCOCC3)n2)CC1 | sEH | 1 |
288,333,733 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cccc(C#N)n2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
81,795,140 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1Br | sEH | 1 |
191,968,332 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | NCc1noc2c1COCC2 | COC1(OC)CC(CNc2nc(NCc3noc4c3COCC4)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)C1 | BRD4 | 1 |
244,306,445 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COc1ccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1[N+](=O)[O-] | sEH | 1 |
82,428,998 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(NC/C=C/Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1)c1ccco1 | sEH | 1 |
82,803,005 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cc1cc(C#N)c(N)s1 | C=C(C)COCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2sc(C)cc2C#N)n1 | sEH | 1 |
46,993,281 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)n1 | BRD4 | 1 |
265,614,525 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)o1 | BRD4 | 1 |
104,002,415 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3cn[nH]c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
17,918,169 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
112,444,221 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | COc1c(F)ccc(F)c1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 1 |
19,446,180 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | Nc1ccc2ncccc2c1 | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
187,794,555 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCCCOc3cccc(C)c3C)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c(F)c1 | BRD4 | 1 |
247,601,461 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | COc1cncc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c1 | HSA | 1 |
19,370,016 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | CN1CCN(Cc2cccc(N)c2)CC1 | CC(OC(C)(C)C)C(Nc1nc(Nc2cccc(CN3CCN(C)CC3)c2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,069,760 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.Cn1nnc(CN)c1C(F)F | Cc1cc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
82,542,947 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2cn(C(F)F)c3ccccc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NCc1ccccc1 | sEH | 1 |
19,442,331 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1nc[nH]n1 | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2nc[nH]n2)n1)C(=O)N[Dy] | BRD4 | 1 |
7,045,813 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC1CCCC1 | C=CCC(Nc1nc(NCc2cncc(F)c2)nc(NCC2CCCC2)n1)C(=O)N[Dy] | HSA | 1 |
72,557,801 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n1 | sEH | 1 |
174,100,210 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
292,052,083 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Nc1ncnc(=O)[nH]1 | CC1(C)NC(=O)N(CCCNc2nc(Nc3ncnc(=O)[nH]3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)C1=O | HSA | 1 |
121,894,045 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc4cnccc4c3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)sc1Br | HSA | 1 |
166,983,035 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCOc1cccnc1 | COc1cncc(Nc2nc(NCCOc3cccnc3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n1 | sEH | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.