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 |
|---|---|---|---|---|---|---|
83,823,332 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n1)OC(C)C2 | sEH | 1 |
62,366,748 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COc1ccc(N)cc1OC | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
21,704,244 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccnc(-c2ccccc2)c1 | Cl.Cn1cc(N)ccc1=O | CCCCC(Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,292,968 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCc3ccc4ccccc4n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1Cl | sEH | 1 |
115,840,827 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2ccc(O)c(C)c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)C1CCOC1 | BRD4 | 1 |
155,906,678 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1n[nH]c2cc(Cl)ccc12 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 1 |
82,120,415 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCc1ccsc1Br | Cc1cccnc1NC(=O)CCNc1nc(NCc2ccsc2Br)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
91,185,536 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cccc(CN2CCCCC2)c1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCC2CSC2)nc(Nc2cccc(CN3CCCCC3)c2)n1 | sEH | 1 |
285,258,270 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
118,421,504 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCCC2CSC2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
21,284,389 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CCCCC(Nc1nc(NCCC2CC2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1)C(=O)N[Dy] | HSA | 1 |
113,039,973 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cccs2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C1CCCC1 | BRD4 | 1 |
202,832,188 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cccc(C(=O)OC)n2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 1 |
17,290,413 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2[nH]ncc2c1 | N#Cc1nc[nH]c1N | CC(C)(C)OCC(Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2[nH]cnc2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
18,307,179 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1CC2(C1)CC2(F)F | CC(C)CC(Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
251,637,835 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc([N+](=O)[O-])cn4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)ccc2[nH]1 | HSA | 1 |
148,472,457 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ccc2c(c1)CNC2=O | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
81,879,845 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | COC(=O)c1ccc(N)cc1OC | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(C(=O)OC)c(OC)c2)n1 | sEH | 1 |
229,442,458 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
83,043,071 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | COc1cccc(F)c1CN | COc1cc(F)ccc1Nc1nc(NCc2c(F)cccc2OC)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
187,922,634 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.NCc1cnc(Cl)s1 | Cn1cc(Nc2nc(NCc3cnc(Cl)s3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)ccc1=O | BRD4 | 1 |
88,604,592 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1cc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
119,817,880 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ncccc2F)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 1 |
199,650,004 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1cc(C2CC2)[nH]n1 | COc1ccc(O)c(Nc2nc(Nc3cc(C4CC4)[nH]n3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)c1 | HSA | 1 |
232,137,343 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCCN4CC=C(C)CC4)nc(N4CCCC4C(=O)N[Dy])n3)c2cc1OC | HSA | 1 |
254,722,956 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
48,839,831 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1cc(Br)c(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
254,564,395 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | NCc1nccs1 | N#Cc1cncnc1Nc1nc(NCc2nccs2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
121,453,724 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cn(C)c(=O)[nH]c4=O)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
112,719,286 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3c(Br)cccc3s2)n1)C1CCCC1 | HSA | 1 |
16,573,227 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)cc(N)cc1F | Cn1cc(-c2ccccc2CN)cn1 | COc1c(F)cc(Nc2nc(NCc3ccccc3-c3cnn(C)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
214,214,050 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1cncc(F)c1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
83,304,716 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCc2cnsc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
75,045,600 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2ccc3c(c2)CNCC3)n1 | BRD4 | 1 |
83,282,054 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,479,695 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCCN3CCCC3)nc(NCc3cc(C(F)(F)F)co3)n2)CC1 | sEH | 1 |
83,009,381 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | CC(C)(CN)C(=O)N1CCCC1 | COC1(CNc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
82,695,863 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)NCCN1CCOCC1 | sEH | 1 |
186,447,368 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cl.NCc1nnc2ncccn12 | CN1C(=O)Cc2cc(CNc3nc(NCc4nnc5ncccn45)nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)n3)ccc21 | sEH | 1 |
83,205,719 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1cc[nH]n1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc[nH]n3)n2)c1C | sEH | 1 |
74,386,938 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cl.NCc1cnc(Cl)s1 | COc1ncc(Nc2nc(NCc3cnc(Cl)s3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
82,262,159 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCCC4)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)CC1 | sEH | 1 |
274,575,782 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NCC1CCCC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC3CCCC3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)CC1 | sEH | 1 |
82,468,214 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.Nc1cc(O)ccn1 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(O)ccn2)n1)NC1CCCC1 | sEH | 1 |
129,510,381 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccc(F)nc1 | O=C1NCc2cc(Nc3nc(NCc4ccc(F)nc4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)ccc21 | BRD4 | 1 |
82,660,601 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)c1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCC4=O)n2)s1 | sEH | 1 |
83,620,235 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | NCc1cccc(C(F)(F)F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccnc3)nc(NCc3cccc(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
82,781,744 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Br)n2)n1 | sEH | 1 |
16,636,961 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)n1 | Cl.Cl.NCc1ccc2scnc2c1 | COc1cncc(Nc2nc(NCc3ccc4scnc4c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)n1 | sEH | 1 |
270,732,448 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1cncc(F)c1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCC(=O)NCc2ccncc2)nc(Nc2cncc(F)c2)n1)N[Dy] | HSA | 1 |
81,834,218 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Nc1nc(C2CC2)cs1 | CCOc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(C4CC4)cs3)n2)ccn1 | sEH | 1 |
229,467,429 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1cccnc1OC(F)F | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2ccc(O)cc2Cl)n1 | BRD4 | 1 |
7,933,281 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)NC1CCCC1CN.Cl | COc1ccc(N)cc1OC | C=CCC[C@@H](Nc1nc(NCC2CCCC2NS(C)(=O)=O)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
215,956,837 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cl.NCc1nnc2ncccn12 | COc1cc(Br)ccc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1 | HSA | 1 |
50,992,434 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
83,295,455 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc[n+]([O-])c3)nc(NCC3CC4(CC4)CO3)n2)CC1 | sEH | 1 |
83,047,490 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1ccc(Br)c(F)n1 | COc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Br)c(F)n3)n2)ccn1 | sEH | 1 |
83,383,559 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cc1cc(N)ccn1 | Cc1cc(Nc2nc(NCCC3CCCC3(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
17,660,847 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Nc1ccc(F)c(C(F)(F)F)c1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)nn1 | BRD4 | 1 |
187,845,564 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cl.NCCOc1ccc(F)c(F)c1 | Cc1sc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c(C#N)c1C | BRD4 | 1 |
167,184,362 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)c1 | sEH | 1 |
187,386,563 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2nncs2)n1 | sEH | 1 |
167,890,720 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CC(CN)Sc1ccccc1 | CCOC(=O)c1ncccc1Nc1nc(NCC(C)Sc2ccccc2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 1 |
74,370,915 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cn1nccc1CN | COc1ccccc1OCCCCNc1nc(NCc2ccnn2C)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
252,995,651 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COc1cc(C#N)c(F)cc1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | sEH | 1 |
85,943,247 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccc3ncccc3c2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1)Sc1ccccc1 | BRD4 | 1 |
766,313 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(CN)Oc1ccc(Cl)cc1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCC2CSC2)nc(NCC(C)Oc2ccc(Cl)cc2)n1 | sEH | 1 |
188,103,282 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | NCc1ccc(Oc2cccnc2)c(F)c1 | N#Cc1cccc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)n1 | BRD4 | 1 |
89,033,838 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | CSSCCN.Cl | CSSCCNc1nc(NCc2c(Br)cncc2Br)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 1 |
22,258,912 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | COc1cncc(N)c1 | CCOc1cc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cncc(OC)c3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
82,685,426 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(CN4CCCCC4)c3)n2)cc1 | sEH | 1 |
45,323,597 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCc2cnoc2C2CC2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | sEH | 1 |
51,897,301 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cn1cncc1C(CN)N1CCCC1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cc(C)c(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCC(c3cncn3C)N3CCCC3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
166,945,680 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.Cn1cc(N)ccc1=O | COc1ccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c(C)c1OC | BRD4 | 1 |
82,678,925 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4nccnc4c3)nc(Nc3cc[nH]c(=O)n3)n2)CC1 | sEH | 1 |
126,161,763 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cnc(Cl)nc1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
82,054,844 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1cc(C)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
55,350,273 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cs1 | BRD4 | 1 |
253,204,496 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1nnc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)s1 | sEH | 1 |
109,449,466 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | HSA | 1 |
19,396,641 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1cc(-c2ccccc2CN)cn1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccccc2-c2cnn(C)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
81,717,386 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | CCSc1ccc(CN)cc1 | C=C(Cl)CNc1nc(NCc2ccc(SCC)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
175,275,500 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1)NCc1ccccc1 | sEH | 1 |
83,848,904 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)cc3F)n2)c(C#N)c1C | sEH | 1 |
124,251,485 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1cnc(Cl)cc1Cl | CC(CNc1nc(Nc2cnc(Cl)cc2Cl)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
100,269,149 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCCn1cc(C2CC2)nn1 | CC(C)(CCC#N)CNc1nc(NCCn2cc(C3CC3)nn2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
82,836,821 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCC(C)(C)CCC#N)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc12 | sEH | 1 |
74,107,299 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | N#Cc1cnc2c(C#N)cnn2c1N | CC(=O)SCCNc1nc(Nc2c(C#N)cnc3c(C#N)cnn23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
167,970,412 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1n[nH]c2cc(Cl)ccc12 | COC(=O)c1cnc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)cn1 | HSA | 1 |
187,666,923 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | NCc1nc2c(s1)CCCC2 | COc1ccc(OC)c(Nc2nc(NCc3nc4c(s3)CCCC4)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c1 | BRD4 | 1 |
74,532,927 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1ccc2nsnc2c1 | Cc1nnc(CCCNc2nc(Nc3ccc4nsnc4c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
206,424,066 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4cnsc4)nc(NCc4cn(-c5ccccc5)nc4-c4ccncc4)n3)ccc2c1 | BRD4 | 1 |
83,015,846 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | CN(C)c1cccnc1CN | COCC1(CNc2nc(NCc3ncccc3N(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCCCC1 | sEH | 1 |
83,877,062 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ncncc3Br)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
82,512,890 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3cc(F)cc(F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
54,958,059 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | Cl.Cn1cc(N)ccc1=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCn2cccnc2=O)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
116,457,747 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
17,795,730 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3ccc(O)c(C)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
95,366,741 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCC3CCCC3(F)F)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | sEH | 1 |
208,206,245 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(Cl)c2cc[nH]c2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 1 |
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