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 |
|---|---|---|---|---|---|---|
60,277,076 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(F)ncc1CN | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(F)ncc1CNc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | sEH | 1 |
263,066,831 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 1 |
238,219,286 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | N#Cc1cccnc1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1cccnc1Nc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | sEH | 1 |
82,239,656 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CC1=CCN(CCN)CC1.Cl.Cl | CC1=CCN(CCNc2nc(NCc3nnn(C)c3C(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
103,611,386 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1CCN(c2ccncc2)CC1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
82,515,761 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3cc[nH]c(=O)c3)n2)CC1 | sEH | 1 |
73,247,462 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | NCCC1CSC1 | COc1cc(Nc2nc(NCCC3CSC3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)ccn1 | sEH | 1 |
18,357,252 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cc1 | C=CCOCCN | C=CCOCCNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
109,831,174 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
182,587,215 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ccc1=O | BRD4 | 1 |
51,318,424 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1ncccc1N | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2cccnc2C(=O)OCC)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
83,522,657 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC(O)COc2ccccc2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
16,289,206 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1nc(-c2cccnc2)cs1 | Nc1cc2cccnc2c2ncccc12 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(Nc3cc4cccnc4c4ncccc34)n2)[C@H](C(=O)N[Dy])C1 | HSA | 1 |
245,480,794 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Nc1nc[nH]n1 | Cc1cc(Cl)nnc1Nc1nc(Nc2nc[nH]n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 1 |
188,383,616 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cccc4cnccc34)n2)s1 | sEH | 1 |
111,756,861 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NC[C@@H]4CCO[C@@H]4c4nc(C5CC5)no4)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)ccc21 | BRD4 | 1 |
18,403,806 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncoc2c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc3ncoc3c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
247,629,682 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Nc1ccc(Cl)nc1Cl | CSSCCNc1nc(Nc2ccc(Cl)nc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | HSA | 1 |
78,710,700 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(OC)c(OC)c3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cc1 | BRD4 | 1 |
83,683,493 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Br)c(F)n3)n2)c1C | sEH | 1 |
94,863,629 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CN1CCN(c2ccc(N)cc2F)CC1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 1 |
183,989,856 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)n1 | BRD4 | 1 |
183,212,958 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1c(F)cccc1F | COC(=O)c1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3c(F)cccc3F)n2)ccc1F | BRD4 | 1 |
83,626,292 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccnc(-n4cncn4)c3)nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)CC1 | sEH | 1 |
82,419,329 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)n1 | sEH | 1 |
275,501,751 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc2c(c1)CCCC2=O | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
245,831,795 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | NCCC(O)C1CCCC1 | N#Cc1cc(Nc2nc(NCCC(O)C3CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)ccc1Cl | sEH | 1 |
72,917,280 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2ccncc2Cl)n1 | BRD4 | 1 |
210,928,485 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cnoc3C3CC3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)ccc1=O | BRD4 | 1 |
83,418,617 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)Cc3ccccc3)nc(NCCS(=O)(=O)c3ccc(Cl)cc3)n2)CC1 | sEH | 1 |
248,176,456 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1nccc(Cl)n1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2nccc(Cl)n2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)N[Dy] | HSA | 1 |
119,424,418 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2ccc(O)cc2Cl)n1 | HSA | 1 |
179,328,170 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
5,124,785 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1ccc(Cl)c(F)c1 | C#CC[C@H](Nc1nc(NCCC2CSC2)nc(Nc2ccc(Cl)c(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
273,243,075 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)n2)cc1 | BRD4 | 1 |
188,350,499 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4c(c3)CNCC4)n2)cc1 | sEH | 1 |
30,719,170 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC1(CN)CCC1 | Nc1nc2cc(Br)ccn2n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC3(OC)CCC3)nc(Nc3nc4cc(Br)ccn4n3)n2)cn1 | HSA | 1 |
187,786,633 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc(C)nn2)n1 | HSA | 1 |
18,109,554 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc(O)cc1Cl | Cl.NCCc1ccno1 | CC(C)CC(Nc1nc(NCCc2ccno2)nc(Nc2ccc(O)cc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
82,306,049 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])C1CCC(CNc2nc(NCCCNC(=O)C3CCC3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)CC1 | sEH | 1 |
124,516,745 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | NCC1CCC2CC2C1 | CSSCCNc1nc(NCC2CCC3CC3C2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
34,923,154 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CC(CN)c1c(Cl)cccc1Cl | Cl.Cl.NCc1ccc2scnc2c1 | COc1ccc(C[C@H](Nc2nc(NCc3ccc4scnc4c3)nc(NCC(C)c3c(Cl)cccc3Cl)n2)C(=O)N[Dy])cc1OC | HSA | 1 |
19,176,607 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3cnoc3C3CC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)[nH]n1 | HSA | 1 |
82,288,769 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2Cc3ccccc3NC2=O)n1 | sEH | 1 |
82,016,285 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1cc(C(F)(F)F)cnc1Cl | CS(=O)(=O)NC1CCCC1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 1 |
83,739,947 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc4nccn4c3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
83,129,174 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(Br)c3C)n2)[nH]1 | sEH | 1 |
17,192,454 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | CC(C)(C)OCC(Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
38,786,818 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | HSA | 1 |
81,842,738 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4nn(CC)cc4c3)n2)cc1 | sEH | 1 |
81,972,497 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Nc1cc[nH]n1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc[nH]n3)n2)c(Cl)c1 | sEH | 1 |
262,752,793 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCCC(=O)NCc1ccncc1 | COC(=O)c1cncc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)c1 | HSA | 1 |
18,439,953 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncc1Cl | CC1CCCC(CN)O1 | CC(C)CC(Nc1nc(NCC2CCCC(C)O2)nc(Nc2ccncc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
271,932,823 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cn1ccc2cc(N)ccc21 | Cn1ccc2cc(Nc3nc(NCc4cnc5n4CCOC5)nc(N[C@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)ccc21 | HSA | 1 |
81,737,312 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | NCCc1ccncc1F | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCCc3ccncc3F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,027,298 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cc1cscc1CN | CSC1(CNc2nc(NCc3cscc3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCOCC1 | sEH | 1 |
87,681,339 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCCS(=O)Cc1ccccc1 | Cn1cc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
282,957,234 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(N3CSC[C@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,415,593 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCOc3ccc(F)c(F)c3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)CC1 | sEH | 1 |
74,875,314 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Nc1ccc2nccnc2c1 | O=C1CC[C@@H](CNc2nc(Nc3ccc4nccnc4c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)N1 | BRD4 | 1 |
17,344,416 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccnc1[N+](=O)[O-] | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3cccnc3[N+](=O)[O-])nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)C(C)O1 | BRD4 | 1 |
82,028,591 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | CC(CN)c1nccs1 | CSCc1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)c3nccs3)n2)[nH]1 | sEH | 1 |
279,969,601 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3nccc(-c4cccnc4)n3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)nc1C(C)C | HSA | 1 |
98,504,962 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1cncc(F)c1 | Cn1cncc1CNc1nc(Nc2cncc(F)c2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | HSA | 1 |
43,736,068 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(c2ccc(N)cc2F)CC1 | Br.NCc1cccc(Br)n1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
162,595,926 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cc(Br)no1 | COc1ccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)cc1OC | BRD4 | 1 |
122,892,324 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cnc(Cl)nc1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
253,055,236 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cl.NCc1nnc2ncccn12 | COc1nc(Cl)ncc1Nc1nc(NCc2nnc3ncccn23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | HSA | 1 |
82,167,065 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
102,796,720 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(Cl)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | HSA | 1 |
74,180,181 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CCC(CNc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
284,532,305 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | sEH | 1 |
18,644,514 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1cc(N)ccn1 | Cc1cc(CN)c(C)o1 | CCOc1cc(Nc2nc(NCc3cc(C)oc3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccn1 | BRD4 | 1 |
243,569,399 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c(F)c1 | sEH | 1 |
175,193,947 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)nc1C | HSA | 1 |
88,731,366 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4cc(Br)cc5cccnc45)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,720,192 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1)c1ccccc1F | sEH | 1 |
255,514,356 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC1Cc2ccccc2C1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCC4Cc5ccccc5C4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Br)cc4)n3)c2cc1OC | BRD4 | 1 |
18,945,543 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)cn1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3cnc(C)cn3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1OC | BRD4 | 1 |
126,239,478 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | NCC1CSCCN1Cc1ccccc1 | O=C1CCc2cc(Nc3nc(NCC4CSCCN4Cc4ccccc4)nc(N[C@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
226,828,152 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | NCCc1nccc(C2CC2)n1 | COC1(OC)CC(CNc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)C1 | BRD4 | 1 |
83,353,628 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C1CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CN1Cc1ccccc1 | sEH | 1 |
108,383,673 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccc(C(=O)N2CCCC2)cc1 | Cn1cc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
262,757,423 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2nccnc2C(=O)OC)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 1 |
79,826,764 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cncc(OC)n3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)o1 | HSA | 1 |
103,825,540 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2cncc(Br)c2C)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
3,582,299 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Cl.NCC12CC3CC(CC(C3)C1)C2 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(S(C)(=O)=O)c(F)c2)n1 | sEH | 1 |
227,517,699 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCc4nc5c(s4)CCCC5)nc(Nc4ccc(F)c(Cl)c4F)n3)sc2c1 | BRD4 | 1 |
82,579,553 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(F)ccn2)n1 | sEH | 1 |
274,715,073 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CNC(=O)c1ccc(N)cc1F | Nc1nc2c(Br)cccc2s1 | CNC(=O)c1ccc(Nc2nc(Nc3nc4c(Br)cccc4s3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cc1F | BRD4 | 1 |
73,142,749 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Nc1ncnc2[nH]cnc12 | CN1C(=O)Cc2cc(CNc3nc(Nc4ncnc5[nH]cnc45)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)ccc21 | HSA | 1 |
163,927,517 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 1 |
92,017,109 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)[nH]1 | sEH | 1 |
250,872,116 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COc1cncc(Nc2nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n1 | sEH | 1 |
30,950,671 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1nnc(CCCN)s1.Cl | NCC(c1cccs1)N1CCOCC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCCc3nnc(C)s3)nc(NCC(c3cccs3)N3CCOCC3)n2)cn1 | HSA | 1 |
51,549,118 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1cc(C)c(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NCc3c(C)cc(C)[nH]c3=O)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
83,203,832 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
50,873,972 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
121,881,744 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C1CCCc2cc(Nc3nc(NCC(O)c4ccc(Cl)s4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
90,206,370 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCC2OCCc3ccsc32)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
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