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 |
|---|---|---|---|---|---|---|
18,419,129 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CC(O)(CN)c1ccsc1 | CC(C)CC(Nc1nc(NCC(C)(O)c2ccsc2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | sEH | 0 |
21,693,775 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | NCCc1ccc(N2CCOCC2)c(F)c1 | CCCCC(Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2cccc3ncccc23)n1)C(=O)N[Dy] | HSA | 0 |
113,045,560 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C1CCCC1 | HSA | 0 |
240,319,374 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCC(=O)N[Dy])nc(NCc2cc(=O)[nH]c3ccccc23)n1 | BRD4 | 0 |
246,204,543 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2nccnc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
4,704,771 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cn1cc(CN)cn1 | C#CC[C@H](Nc1nc(NCc2cnn(C)c2)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 0 |
39,973,945 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCC1CCC(F)(F)CC1 | Cl.NCc1nc2ccccc2o1 | COc1cccc(Nc2nc(NCc3nc4ccccc4o3)nc(NCC3CCC(F)(F)CC3)n2)c1C(=O)N[Dy] | HSA | 0 |
165,329,009 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cl.NCC1CCC2(CCC2)CO1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3ccccc3N3CCOCC3)nc(NCC3CCC4(CCC4)CO3)n2)c1 | sEH | 0 |
270,511,925 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCC(c1cccs1)N1CCOCC1 | CSc1ccc(CNc2nc(NCC(c3cccs3)N3CCOCC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cc1C#N | sEH | 0 |
248,409,915 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Cl.NCC(=O)NC1CCC1 | C=CCNC(=O)CNc1nc(NCC(=O)NC2CCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
25,167,767 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CCOC(=O)c1cncnc1N | Nc1ccc2c(c1)C(=O)CCC2 | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
148,359,214 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | COc1ccc(N)c(Cl)c1 | COC(=O)c1cscc1Nc1nc(Nc2ccc(OC)cc2Cl)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
43,164,293 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCc1noc2ccc(F)cc12 | Nc1cc[nH]c(=O)c1 | CSc1ncc(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3cc[nH]c(=O)c3)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
27,866,243 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCn1cnnn1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCn3cnnn3)nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)n2)c1 | sEH | 0 |
203,609,603 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c(C)[nH]1 | sEH | 0 |
23,664,598 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.NCc1cocn1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCc2coc3ccccc23)nc(NCc2cocn2)n1 | HSA | 0 |
256,231,613 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COC(CN)C1CCCOC1 | CC1(C)CC(CN)C(C)(C)O1 | COC(CNc1nc(NCC2CC(C)(C)OC2(C)C)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1)C1CCCOC1 | sEH | 0 |
83,761,216 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cncc(F)c3)nc(Nc3ccc4cc(Br)ccc4c3)n2)CC1 | HSA | 0 |
180,865,549 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | CN(Cc1ccco1)Cc1ccccc1CN | C=CCNC(=O)CNc1nc(NCc2ccccc2CN(C)Cc2ccco2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
258,901,531 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | N#Cc1c(N)cccc1F | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3cccc(F)c3C#N)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c(Cl)n1 | HSA | 0 |
145,665,853 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cn1ccnc1N | Cn1ccnc1Nc1nc(NCCC2SCCS2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
289,548,616 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
160,414,262 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cl.NCc1ccc[nH]c1=O | COc1ccc(Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)c(Cl)c1 | sEH | 0 |
20,894,910 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1nc(Cl)c(Cl)nc1N | CC(C)NC(=O)NCCN.Cl.Cl | CCCCC(Nc1nc(NCCNC(=O)NC(C)C)nc(Nc2nc(Cl)c(Cl)nc2C(=O)OC)n1)C(=O)N[Dy] | BRD4 | 0 |
225,062,991 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cl.NCCC1CC1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCCC2CC2)nc(NCCn2cnnn2)n1 | BRD4 | 0 |
8,407,944 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCNC(=O)c1cccnc1 | Cc1nc(N)ccc1[N+](=O)[O-] | C=CCC[C@@H](Nc1nc(NCCNC(=O)c2cccnc2)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
70,542,599 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cccc(N2CCOCC2)c1 | Nc1cc[nH]c(=O)n1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3cc[nH]c(=O)n3)n2)c1 | sEH | 0 |
281,516,028 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc(Cl)nc3C)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
165,094,514 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCCC3CC3)nc(Nc3n[nH]c4cc(F)ccc34)n2)c1 | sEH | 0 |
202,112,508 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCC4CC(=O)N(Cc5ccccc5)C4)nc(Nc4ccc(F)cc4C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
18,086,075 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | Cn1cc(N)cn1 | CC(C)CC(Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cnn(C)c2)n1)C(=O)N[Dy] | sEH | 0 |
274,388,125 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1ccc(O)cc1C(F)(F)F | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | HSA | 0 |
198,352,616 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cc1nc(CNc2nc(NCCC(C)O)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)ccc1C(C)O | sEH | 0 |
229,748,097 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1cc(F)c(F)c(F)c1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2ccc3c(c2)CNCC3)n1 | BRD4 | 0 |
227,925,843 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.NCCOc1ccc(F)c(F)c1 | COCc1ccc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)cc1 | BRD4 | 0 |
210,344,792 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCCCCC3(C)OCCO3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)cc(Cl)n1 | sEH | 0 |
187,369,459 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3nccc4cccnc34)n2)cc1[N+](=O)[O-] | HSA | 0 |
34,023,425 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cc(N)ccn1 | Cn1c(N)cc(=O)n(C)c1=O | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccnc(OC)c3)nc(Nc3cc(=O)n(C)c(=O)n3C)n2)c1 | sEH | 0 |
249,312,562 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc(F)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | HSA | 0 |
291,204,269 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Nc1ccc2c(c1)CNC2=O | CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)cc1F | sEH | 0 |
157,697,791 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
72,019,074 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cc1ccnc(Cl)c1N | CCOC(=O)c1csc(Nc2nc(Nc3c(C)ccnc3Cl)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
56,151,529 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCC1CCCC1(F)F | CC1Cc2cc(CN)ccc2O1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCC3CCCC3(F)F)nc(NCc3ccc4c(c3)CC(C)O4)n2)cc1 | HSA | 0 |
152,278,606 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(Nc3cc(Br)ccc3CO)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
182,037,616 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Cc1ccnc(N)c1 | CCC1COCCN1CCNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cc(C)ccn2)n1 | HSA | 0 |
57,228,190 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1CCOCC12CCCC2 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCC3CCOCC34CCCC4)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
151,880,122 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCCc1ccc(N2CCOCC2)c(F)c1 | Cc1nnc(CCCNc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)s1 | HSA | 0 |
289,597,630 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | HSA | 0 |
50,605,213 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cc(=O)nc[nH]2)nc(NCc2cc(=O)nc[nH]2)n1 | HSA | 0 |
288,216,929 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCc2cc(=O)[nH]c3ccccc23)n1 | sEH | 0 |
52,481,219 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1cc(N)n(C(C)C)n1 | COC(=O)c1ccc(Nc2nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])nc(Nc3cc(C)nn3C(C)C)n2)cc1OC | sEH | 0 |
237,213,154 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCc1c(F)cccc1N1CCCC1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(CC(Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(NCc2c(F)cccc2N2CCCC2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
222,033,480 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.NCc1cocn1 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cocn2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | BRD4 | 0 |
178,073,872 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1ccc([N+](=O)[O-])c(F)c1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | HSA | 0 |
146,460,672 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCN3CCS(=O)CC3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
149,735,562 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)o1 | BRD4 | 0 |
200,610,129 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | BRD4 | 0 |
251,125,215 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC(F)(F)CC2CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)c1ccsc1 | BRD4 | 0 |
153,744,253 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1nccc(=O)[nH]1 | CCSC1CCC1(O)CNc1nc(Nc2nccc(=O)[nH]2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | HSA | 0 |
78,373,479 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cnc(Cl)c(Cl)c4)nc(NC4(C(=O)N[Dy])CCCC4)n3)sc2c1 | BRD4 | 0 |
269,736,656 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n(C(C)C)n1 | sEH | 0 |
205,172,486 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1ncc(Cl)nc1Cl | Cc1cc(C)nc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])nc(Nc3ncc(Cl)nc3Cl)n2)n1 | sEH | 0 |
2,255,581 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(CCCCN)OCCO1 | Nc1cc(F)cc(F)c1 | C#CC[C@@](C)(Nc1nc(NCCCCC2(C)OCCO2)nc(Nc2cc(F)cc(F)c2)n1)C(=O)N[Dy] | HSA | 0 |
289,804,335 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | NCC(O)COc1cccc(Cl)c1Cl | C#Cc1ccc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
85,908,735 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)n1 | BRD4 | 0 |
84,239,025 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NCc2cnc(F)cc2C)n1 | BRD4 | 0 |
238,845,394 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1cc2c(cc1CN)OCO2 | Cc1cc(N)nn1C | COc1cc2c(cc1CNc1nc(Nc3cc(C)n(C)n3)nc(NC3(CC(=O)N[Dy])CCCCC3)n1)OCO2 | HSA | 0 |
13,226,187 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(CCN)CC1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCCN4CCN(C)CC4)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n3)on2)c1 | BRD4 | 0 |
131,278,035 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1ncnc2[nH]cnc12 | O=C(CNc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)NCc1ccncc1 | BRD4 | 0 |
18,755,665 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1c(F)cccc1Nc1nc(NCc2nccn2-c2ccccc2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 0 |
258,242,685 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc(-c2cnco2)cc1 | CC(C)(CNc1nc(Nc2ccc(-c3cnco3)cc2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1)C(=O)N1CCCC1 | BRD4 | 0 |
66,763,573 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)O1 | HSA | 0 |
219,549,262 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Nc1nccs1 | NC(=O)CC1COC(CNc2nc(Nc3nccs3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)C1 | HSA | 0 |
60,932,989 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccncc1Cl | Nc1nc(F)nc2nc[nH]c12 | Cc1cccc(Nc2nc(Nc3ccncc3Cl)nc(Nc3nc(F)nc4nc[nH]c34)n2)c1C(=O)N[Dy] | HSA | 0 |
200,924,128 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c1 | HSA | 0 |
51,215,799 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | C=C1CCC(CN)CC1.Cl | CCC(C)(O)CCN | C=C1CCC(CNc2nc(NCCC(C)(O)CC)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
144,374,566 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCC3CCCC3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)CCOCC1 | HSA | 0 |
259,649,642 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(Nc3cc(C)cc(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1 | sEH | 0 |
264,679,797 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1cc(F)ccn1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2cc(F)ccn2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1)N[Dy] | BRD4 | 0 |
149,647,255 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2ccc(C)c(Br)c2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
269,482,172 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(Cl)c([N+](=O)[O-])cc3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)o1 | sEH | 0 |
21,501,550 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(=O)c(O)co1 | COC1CCC(CCN)CC1 | CCCCC(Nc1nc(NCCC2CCC(OC)CC2)nc(NCc2cc(=O)c(O)co2)n1)C(=O)N[Dy] | HSA | 0 |
47,344,230 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)c1 | BRD4 | 0 |
219,603,206 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Cl.NCc1cnc(Cl)s1 | NC(=O)NCCNc1nc(NCc2cnc(Cl)s2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
68,387,165 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1cnn(Cc2ccccc2)c1 | Nc1cc2cccnc2c2ncccc12 | N#Cc1ccc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3cc4cccnc4c4ncccc34)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
273,981,645 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3nnc4n3CCOCC4)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)CC1 | BRD4 | 0 |
89,245,779 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c(CO)c1 | BRD4 | 0 |
239,729,420 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCC(=O)N[Dy])nc(NCC(=O)NCCN4CCOCC4)n3)[C@H](O)C2)[nH]1 | sEH | 0 |
262,912,355 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CC(C)(C)c1cc(N)n[nH]1 | Cc1cc(F)ccc1Nc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 0 |
129,662,343 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1cc(-c2cccc(Br)c2)no1 | CC(=O)Nc1cccc(Nc2nc(Nc3cc(-c4cccc(Br)c4)no3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
1,036,643 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | N#Cc1c[nH]nc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2n[nH]cc2C#N)n1 | sEH | 0 |
179,048,094 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1ccc(N2CCOCC2)c(F)c1 | Cc1cc(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)ncc1Cl | BRD4 | 0 |
274,442,260 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cccc2[nH]ccc12 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3cccc4[nH]ccc34)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)nn1 | HSA | 0 |
261,944,764 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCN3CCS(=O)CC3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)n[nH]1 | HSA | 0 |
62,819,842 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | HSA | 0 |
188,246,681 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc(Cl)ccc2F)n1 | sEH | 0 |
101,987,485 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1nccnc1N | Cc1nccnc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
288,111,533 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | sEH | 0 |
39,078,635 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | sEH | 0 |
4,039,919 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | NCCCCN1CCCC1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCCCN2CCCC2)nc(NCCC2SCCS2)n1 | sEH | 0 |
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