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 |
|---|---|---|---|---|---|---|
192,421,882 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c1C | HSA | 1 |
62,750,283 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cccc4cc[nH]c34)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
18,091,407 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1csc(=O)[nH]1 | CC(C)(C#N)c1ccc(N)cc1 | CC(C)CC(Nc1nc(NCc2csc(=O)[nH]2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
88,561,922 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CSSCCNc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | sEH | 1 |
284,519,220 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cl.Cn1cc(N)ccc1=O | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4ccc(=O)n(C)c4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 1 |
109,034,241 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(CC)(CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)OC | BRD4 | 1 |
83,506,535 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cccc(C#N)n4)n3)n2n1 | sEH | 1 |
76,372,215 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1cnc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC3(C(=O)N[Dy])CCC3)n2)cn1 | BRD4 | 1 |
82,243,622 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | NCc1cc(-c2ccccc2)[nH]n1 | N#CC1(NC(=O)CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
191,561,815 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(Nc3ccc(Cl)nc3Cl)n2)c(F)c1 | HSA | 1 |
96,365,579 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccsc1Br | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2ccsc2Br)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
214,394,312 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | sEH | 1 |
83,132,237 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cc1c(F)cccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
72,782,553 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,566,982 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCCCN3CCCC3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)CC1 | sEH | 1 |
81,943,622 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cc1ccc(N)c(Cl)n1 | COc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(C)nc2Cl)n1 | sEH | 1 |
82,402,847 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cn1nccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | sEH | 1 |
192,575,317 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(NCc2cccnc2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)NCc1ccncc1 | HSA | 1 |
54,500,887 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(C(C)(C)C#N)cc2)n1 | HSA | 1 |
82,510,508 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(NCc2cc(=O)c(O)co2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,746,516 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cl.NCC(F)(F)C(N)=O | CC(C)(C)c1ocnc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(F)(F)C(N)=O)n1 | sEH | 1 |
42,054,721 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnc2n1CCOC2 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c1 | HSA | 1 |
82,732,739 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cncnc3)n2)cc1 | sEH | 1 |
174,600,975 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.NC1CCC(=O)CC1 | COc1ccccc1OCCCCNc1nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])nc(NC2CCC(=O)CC2)n1 | BRD4 | 1 |
113,932,353 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NC[C@@H]3CCCO3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1O | BRD4 | 1 |
247,671,415 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(O)c(C)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | HSA | 1 |
82,083,536 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)ncn3)n2)c1 | sEH | 1 |
104,294,875 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCC=Cc2cccnc2)nc(NCc2c[nH]c3ccccc23)n1 | HSA | 1 |
107,138,023 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | N#Cc1cnc2c(C#N)cnn2c1N | Cc1cc(Nc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)ncn1 | HSA | 1 |
82,594,694 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3ccc(-n4cncn4)cc3)n2)CC1 | sEH | 1 |
18,512,348 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncncc1Br | Cl.Cl.NCc1cncc(F)c1 | CC(C)CC(Nc1nc(NCc2cncc(F)c2)nc(Nc2ncncc2Br)n1)C(=O)N[Dy] | sEH | 1 |
191,016,767 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(F)ncc1CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | sEH | 1 |
207,904,741 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)n1 | HSA | 1 |
18,006,201 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCOCC12CCCC2 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3CCOCC34CCCC4)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
88,684,591 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cnc5c(c4)c(C)nn5C)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
70,508,643 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCN1CC[C@@H](O)C1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCCN3CC[C@@H](O)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cc(=O)n(C)c1=O | BRD4 | 1 |
83,343,218 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(NCC(F)(F)C3CC3)n2)CC1 | sEH | 1 |
81,927,680 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COC1CCC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)CC1 | sEH | 1 |
82,709,258 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3cccnc3F)n2)CC1 | sEH | 1 |
190,081,268 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnsc3)nc(NCc3cncc(F)c3)n2)c(Cl)c1 | sEH | 1 |
198,795,523 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | HSA | 1 |
82,342,187 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | NCc1nc2ccccc2s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4s3)nc(NC[C@@H]3CCCO3)n2)CC1 | sEH | 1 |
82,253,186 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Cc1cc(N)nn1C | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(F)(F)C(F)(F)F)n2)nn1C | sEH | 1 |
117,519,672 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
82,333,745 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cnc(Cl)c(Cl)c3)n2)CC1 | sEH | 1 |
176,817,718 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Nc1cc[nH]c(=O)c1 | CSSCCNc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 1 |
57,416,945 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCCC3CSC3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,093,043 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Nc1cnc(Cl)cc1Cl | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(Cl)cc2Cl)n1 | sEH | 1 |
97,811,055 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c(C)s1 | BRD4 | 1 |
79,196,090 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCC3CCC(C(F)F)CC3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c1 | sEH | 1 |
127,847,100 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc(O)cc3C)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
209,177,173 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(Nc2nncs2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
217,892,084 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3nncs3)nc(Nc3cccnc3C(=O)N[Dy])n2)n[nH]1 | sEH | 1 |
152,309,793 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cnc(Cl)cc1N | Cc1cnc(Cl)cc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
82,574,582 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)n1 | sEH | 1 |
127,431,549 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 1 |
81,942,395 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1cc(Br)ccc1CO | COc1c(F)ccc(F)c1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Br)ccc2CO)n1 | sEH | 1 |
273,550,749 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2c(c1)OCO2 | CCC(CNc1nc(Nc2ccc3c(c2)OCO3)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)Oc1ccccc1C | BRD4 | 1 |
122,454,579 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCc1cc2c(s1)CCSC2 | Cc1ncccc1Nc1nc(NCc2cc3c(s2)CCSC3)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
61,179,816 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1nc(N)ccc1Cl | CNC(=O)c1ccc(Nc2nc(Nc3ccc(Cl)c(C)n3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
17,309,913 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cn[nH]c2c1 | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OCC(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc3cn[nH]c3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
138,279,401 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | sEH | 1 |
30,617,986 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CCOC(=O)c1ncccc1N | CSc1nnc(CN)s1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nnc(SC)s2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
17,661,522 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)cc(N)cc1F | COc1c(N)cccc1F | COc1c(F)cc(Nc2nc(Nc3cccc(F)c3OC)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
66,245,622 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)n[nH]c2C1(C)C | BRD4 | 1 |
209,295,055 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1ccc(CN)c(Cl)n1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(C)nc2Cl)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | HSA | 1 |
55,302,924 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2cccnc2OC(F)F)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | BRD4 | 1 |
10,313,255 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2ccccc2o1 | C=CC[C@H](Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3ccccc3o2)n1)C(=O)N[Dy] | sEH | 1 |
187,899,299 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | sEH | 1 |
72,676,523 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCC2SCCS2)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
17,679,786 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(N)cc(OC)c1 | Cc1ccc(CN)c(OC2CCOC2)c1 | COc1cc(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc(OC)c1 | BRD4 | 1 |
128,328,554 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(F)c(F)c(F)c4)nc(N[C@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
163,629,825 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | NCc1ccc(CN2CCCC2=O)cc1 | COC(CNc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)CC(N)=O | BRD4 | 1 |
18,597,999 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(F)CCN(CCN)C1.Cl.Cl | Cl.NCCS(=O)(=O)Nc1ccccc1 | CC(OC(C)(C)C)C(Nc1nc(NCCN2CCC(C)(F)C2)nc(NCCS(=O)(=O)Nc2ccccc2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,877,217 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CNC(=O)c1ccc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
82,236,419 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,076,072 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Nc1c2ccccc2nc2ccccc12 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c4ccccc4nc4ccccc34)n2)ccn1 | sEH | 1 |
52,594,158 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1nc(Cl)ncc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
259,519,386 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COCc1ccccc1CN | COc1ncccc1N | COCc1ccccc1CNc1nc(Nc2cccnc2OC)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
285,075,100 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NC4=NC(=O)CS4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
218,390,574 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
82,713,734 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccnc(Cl)c2)n1 | sEH | 1 |
46,761,769 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cccnc2[N+](=O)[O-])nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | HSA | 1 |
25,964,121 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc(F)c(Cl)c1F | NCc1cnc(N2CCOCC2)c(F)c1 | CN(c1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2ccc(F)c(Cl)c2F)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 1 |
83,604,290 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
126,829,202 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | sEH | 1 |
21,927,223 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | N#Cc1nc[nH]c1N | CCOc1cc(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3[nH]cnc3C#N)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
82,298,102 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCCC4CN(c5ncnc6[nH]ncc56)c5ccccc54)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)n2)cc1 | sEH | 1 |
151,616,715 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | COC(=O)c1scc(C)c1N | COC(=O)c1ccc(Nc2nc(Nc3c(F)cccc3C(=O)N[Dy])nc(Nc3c(C)csc3C(=O)OC)n2)cc1C | BRD4 | 1 |
82,501,652 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cl.NCCc1ccno1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ccno3)nc(NCc3c(Br)cncc3Br)n2)CC1 | sEH | 1 |
246,725,066 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCc4cncc(F)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)cn2)CC1 | sEH | 1 |
82,469,780 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCCC(O)C3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
127,950,670 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)o1 | HSA | 1 |
19,028,530 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.NCC(F)(F)CC1CC1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cncc(F)c2)nc(NCC(F)(F)CC2CC2)n1)C(=O)N[Dy] | HSA | 1 |
82,809,911 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Cl.Cl.NCc1ncccc1F | C=CCOC(C)CNc1nc(NCc2ncccc2F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
38,524,108 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(C)c(Br)c2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | HSA | 1 |
82,200,920 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)CC1 | sEH | 1 |
83,821,046 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)CC1 | sEH | 1 |
165,317,905 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3nc(=O)[nH]cc3Br)n2)c1 | HSA | 1 |
99,810,940 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)nc1 | HSA | 1 |
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