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 |
|---|---|---|---|---|---|---|
26,705,143 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(C(N)=O)=NO1 | COc1c(F)ccc(F)c1CN.Cl | COC(=O)CC(Nc1nc(NCc2c(F)ccc(F)c2OC)nc(NCC2CC(C(N)=O)=NO2)n1)C(=O)N[Dy] | HSA | 0 |
236,315,943 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | NCc1nc(-c2ccsc2)no1 | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCc5nc(-c6ccsc6)no5)nc(N5Cc6ccccc6C5C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | BRD4 | 0 |
153,322,113 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCc3c[nH]c4ccccc34)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c1 | BRD4 | 0 |
252,890,521 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1ncnc2[nH]cnc12 | CCSCCNc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | HSA | 0 |
63,516,987 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CSc1ccc(CN)o1.Cl | Nc1ncnc(Cl)c1Cl | CSc1ccc(CNc2nc(Nc3ncnc(Cl)c3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)o1 | BRD4 | 0 |
144,739,046 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4ccc(O)cn4)nc(Nc4c(Cl)c(Cl)nc(C(=O)N[Dy])c4Cl)n3)ccc2O1 | sEH | 0 |
22,959,920 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Nc1cc(C2CC2)[nH]n1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC2CC(C)OC2C)nc(Nc2cc(C3CC3)[nH]n2)n1 | sEH | 0 |
61,286,811 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cl.NCc1cc2ccccc2[nH]c1=O | COc1ccc(OC)c(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)c1 | BRD4 | 0 |
259,215,365 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccncn1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(C[C@@H](Nc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2ccncn2)n1)c1cccc(Cl)c1)N[Dy] | sEH | 0 |
99,621,201 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1cc(CO)ccn1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cc(CO)ccn2)n1 | BRD4 | 0 |
26,737,330 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCCF | CC1(C)CCOC1CCN | COC(=O)CC(Nc1nc(NCCCCF)nc(NCCC2OCCC2(C)C)n1)C(=O)N[Dy] | HSA | 0 |
169,394,964 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | NCc1cccc2c1OCO2 | Cn1c(CNc2nc(NCc3cccc4c3OCO4)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)n[nH]c1=O | BRD4 | 0 |
143,423,671 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)n1 | HSA | 0 |
198,149,328 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])c1cc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)ccc1Cl | BRD4 | 0 |
16,189,335 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc(OC(F)F)cc1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc(OC(F)F)cc2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
13,124,031 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)N1CCC1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCC(C)N3CCC3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
99,397,361 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | CC(=O)c1cccc(N)c1 | COc1ccc(CNc2nc(Nc3cccc(C(C)=O)c3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
43,162,771 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCc1noc(C2CCOCC2)n1 | NCCc1ccncc1F | CSc1ncc(Nc2nc(NCCc3ccncc3F)nc(NCc3noc(C4CCOCC4)n3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
97,721,730 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Nc1nccc(Cl)n1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCCC(O)C2CCCC2)nc(Nc2nccc(Cl)n2)n1 | BRD4 | 0 |
142,425,196 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3c[nH]c4ccccc34)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c1 | HSA | 0 |
79,151,549 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(NC2(C(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
152,606,204 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | CS(=O)CCCCN | CC1CCCC(CNc2nc(NCCCCS(C)=O)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)O1 | sEH | 0 |
223,245,132 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(Nc3cccc4cnccc34)n2)cc1Cl | BRD4 | 0 |
284,987,906 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1 | sEH | 0 |
121,317,633 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | NCc1ccc(C(=O)N2CCCC2)cc1 | Cc1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 0 |
34,261,846 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cc(=O)nc[nH]1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(NCc3cc(=O)nc[nH]3)n2)c1 | HSA | 0 |
239,105,485 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1ccc(F)cc1CO | O=C(CC1(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(Nc3ccc(F)cc3CO)n2)CCCCC1)N[Dy] | HSA | 0 |
236,688,652 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1ccc(N)nc1 | N#Cc1ccsc1N | COc1ccc(Nc2nc(Nc3sccc3C#N)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)nc1 | HSA | 0 |
36,729,049 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCN1CCC2(C1)OCCO2 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCCN4CCC5(C4)OCCO5)nc(Nc4ccc(OC)cc4C(=O)N[Dy])n3)on2)c1 | HSA | 0 |
38,993,864 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1c(O)ncnc1O | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(Cl)ncn2)nc(Nc2c(O)ncnc2O)n1 | sEH | 0 |
266,585,035 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | Nc1nccc(Cl)n1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2nccc(Cl)n2)n1)N[Dy] | HSA | 0 |
276,476,791 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(C[C@H]1CCCN1c1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2c3ccccc3nc3ccccc23)n1)N[Dy] | HSA | 0 |
90,136,972 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCc2ccc3[nH]ccc3c2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
120,037,568 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Nc1ncnc2[nH]cnc12 | COC(=O)c1scnc1Nc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
57,643,710 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.NCc1cc(C(F)(F)F)co1 | Cc1ccc(C[C@H](Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
91,753,274 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | NCc1cccc(C(F)(F)F)c1 | COc1cc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)c2ccccc2n1 | sEH | 0 |
128,051,475 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCCC3CCCC3(F)F)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(C)n1 | BRD4 | 0 |
97,842,535 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(Nc3ccc(-n4cccc4)cc3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | HSA | 0 |
35,557,584 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cn1nccc1CN | Nc1ccc2c(c1)C(=O)CCC2 | COc1ccc(C[C@H](Nc2nc(NCc3ccnn3C)nc(Nc3ccc4c(c3)C(=O)CCC4)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
10,564,286 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)NC1CCCC1 | COC(=O)c1cc(N)cs1 | C=CC[C@H](Nc1nc(NCCC(=O)NC2CCCC2)nc(Nc2csc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 0 |
99,895,363 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1nnn[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2nnn[nH]2)n1 | HSA | 0 |
213,589,585 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | NCc1cnc(-c2ccccc2)s1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCc4cnc(-c5ccccc5)s4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | HSA | 0 |
288,974,275 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cn1c(=O)cc(N)[nH]c1=O | COc1ccc(Cl)c(Nc2nc(Nc3cc(=O)n(C)c(=O)[nH]3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
106,659,834 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | NCCC(O)C1CCCC1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCCC(O)C2CCCC2)nc(Nc2cccc3[nH]ccc23)n1 | BRD4 | 0 |
26,309,632 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)C(O)CN.Cl | Cn1ccc(N)n1 | CNC(=O)C(O)CNc1nc(Nc2ccn(C)n2)nc(NC(CC(=O)OC)C(=O)N[Dy])n1 | HSA | 0 |
24,339,407 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(N)ncc1Cl | CN1C(=O)Cc2cc(CN)ccc21.Cl | CCc1cccc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3cc(C)c(Cl)cn3)n2)c1C(=O)N[Dy] | sEH | 0 |
63,139,171 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1nc(C2CC2)cs1 | N#Cc1cnc2c(C#N)cnn2c1N | Cn1cc(C[C@@H](Nc2nc(Nc3nc(C4CC4)cs3)nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
41,389,239 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1ccc(CN)c(OC2CCOC2)c1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(C)cc2OC2CCOC2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | BRD4 | 0 |
90,425,877 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | CCOC(=O)c1c(C)csc1N | C=C(C)COCCNc1nc(Nc2scc(C)c2C(=O)OCC)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | BRD4 | 0 |
247,576,745 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Nc1ccc2c(c1)COC2=O | COc1ccc(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-] | sEH | 0 |
235,779,030 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cl.Cl.NCCc1nccn1C(F)F | Cc1sc(CCNc2nc(NCCc3nccn3C(F)F)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)nc1-c1ccccc1 | BRD4 | 0 |
45,377,828 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1 | sEH | 0 |
283,800,100 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCc3ccc(C#N)cn3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c(Cl)c1 | HSA | 0 |
147,965,396 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
288,601,492 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cccc(CN3CCCCC3)c2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
72,660,899 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1 | sEH | 0 |
2,021,494 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cn1 | NCCC(=O)NCc1ccncc1 | C#CC[C@@H](Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2ccc(N3CCOCC3)cn2)n1)C(=O)N[Dy] | HSA | 0 |
223,736,919 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cc1ccc(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)cc1Br | BRD4 | 0 |
173,287,941 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Nc1cc(Br)ccn1 | CC(CNc1nc(Nc2cc(Br)ccn2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
19,022,690 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1ccc(N2CCOCC2)cn1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2ccc(N3CCOCC3)cn2)n1)C(=O)N[Dy] | sEH | 0 |
137,292,853 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.NCc1noc2ccc(F)cc12 | CC(=O)c1ccc(Nc2nc(NCc3noc4ccc(F)cc34)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)c(F)c1 | HSA | 0 |
52,771,944 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCNC(=O)c3cnccn3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)o1 | BRD4 | 0 |
14,428,021 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COc1ccc(N)cc1OC | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COc1ccc(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)cc1OC | HSA | 0 |
47,552,541 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc(F)c(C#N)c2)n1 | BRD4 | 0 |
5,108,074 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC12CCCC(CO1)C2 | Cl.NCC1OCCc2ccsc21 | C#CC[C@H](Nc1nc(NCC2OCCc3ccsc32)nc(NCC23CCCC(CO2)C3)n1)C(=O)N[Dy] | HSA | 0 |
73,960,285 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc5c(c4)OCO5)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
216,374,975 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 0 |
83,478,221 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ncns3)nc(Nc3cc4cccnc4c4ncccc34)n2)CC1 | sEH | 0 |
197,511,430 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | CS(=O)C1(CNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)CCC1 | HSA | 0 |
89,053,352 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 0 |
57,505,228 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | HSA | 0 |
36,959,693 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccnc(Cl)c1 | Nc1ccc2c(c1)CC(=O)N2 | COc1ccc(Nc2nc(Nc3ccnc(Cl)c3)nc(Nc3ccc4c(c3)CC(=O)N4)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
271,100,383 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1cncc(F)c1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2cncc(F)c2)nc(Nc2ccc(F)cc2Cl)n1)N[Dy] | HSA | 0 |
191,463,993 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cc(=O)c(O)co4)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)ccc2[nH]1 | BRD4 | 0 |
189,202,251 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NC/C=C/Br)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | BRD4 | 0 |
73,868,043 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1cnccn1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2cnccn2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | BRD4 | 0 |
22,077,459 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1cnc(N)cn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCOc1cc(Nc2nc(NCCC3C(=O)N(Cc4ccccc4C)N=C3CC)nc(Nc3cnc(OC)cn3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
202,605,800 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3ncc(Cl)c(Cl)n3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
29,112,697 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1ccc2c(c1)COC2=O | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCc2coc3ccccc23)nc(Nc2ccc3c(c2)COC3=O)n1 | HSA | 0 |
48,420,890 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | sEH | 0 |
214,341,064 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | HSA | 0 |
87,661,981 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CC(O)CCN | CC(O)CCNc1nc(NCc2nc(-c3ccncc3)no2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
286,696,853 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Nc1nncs1 | CNC(=O)C(O)CNc1nc(Nc2nncs2)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
171,105,046 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC(C)S(N)(=O)=O)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | HSA | 0 |
203,296,623 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1nc(Cl)c2cn[nH]c2n1 | NC(=O)c1cc(CNc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
66,163,420 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1nc(Cl)c2cn[nH]c2n1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(Nc3nc(Cl)c4cn[nH]c4n3)n2)cc1 | HSA | 0 |
215,557,465 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cc1cc(C#N)c(N)s1 | Cc1cc(C#N)c(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)s1 | HSA | 0 |
294,941,138 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCNC(=O)c1cccnc1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(NCCNC(=O)c3cccnc3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c1 | sEH | 0 |
40,581,403 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)nc1 | CC(C)c1nc(N)sc1Br | COc1ccc(Nc2nc(Nc3nc(C(C)C)c(Br)s3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)nc1 | HSA | 0 |
172,305,521 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCCC1CCOC1 | CNC(=O)c1ccc(Nc2nc(NCCC3CCOC3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)cc1F | sEH | 0 |
134,460,851 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCC(=O)Nc3nccs3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
31,440,802 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc(OC(F)F)cc1 | CC1(C)CC(CN)C(C)(C)O1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3ccc(OC(F)F)cc3)n2)cn1 | HSA | 0 |
290,863,803 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)CCC1 | BRD4 | 0 |
135,560,364 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ccc2nccnc2c1Br | O=C1CC(CNc2nc(Nc3ccc4nccnc4c3Br)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)CCN1 | BRD4 | 0 |
289,130,227 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cn1cc(C(F)F)c(CN)n1 | Cc1cn(-c2cc(Nc3nc(NCc4nn(C)cc4C(F)F)nc(N4CCCC[C@@H]4C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | HSA | 0 |
99,195,745 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | Cl.Cn1cc(N)ccc1=O | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
168,259,620 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Nc1nnc(S)s1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3nnc(S)s3)n2)c1 | BRD4 | 0 |
112,571,514 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1ccc(CN)n1C | Cc1cc(Nc2nc(NCc3ccc(C)n3C)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)ccc1Cl | BRD4 | 0 |
70,763,248 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nc(-c2ccccc2Cl)cs1 | NCc1nc(-c2ccsc2)no1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)c1 | HSA | 0 |
177,048,360 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCC2(F)CCOC2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
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