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 |
|---|---|---|---|---|---|---|
75,073,956 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | BRD4 | 1 |
82,136,282 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Nc1cc(Cl)nnc1Cl | Cc1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nnc3Cl)n2)s1 | sEH | 1 |
119,737,049 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(Nc3cccc4cnccc34)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc1F | sEH | 1 |
286,988,749 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | COc1ccncc1CN | COc1ccncc1CNc1nc(NCc2cncn2C)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
82,885,295 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | NCc1cnns1 | CCC#CCNc1nc(NCc2cnns2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
59,245,645 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2c(C)cccc2C(=O)N[Dy])nc(Nc2c(C)ccnc2Cl)n1 | HSA | 1 |
218,612,274 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | NCCS(=O)Cc1ccccc1 | N#Cc1cccnc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
82,614,581 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cl.NCc1cnoc1C1CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnoc3C3CC3)nc(Nc3ccc(F)c(Cl)c3F)n2)CC1 | sEH | 1 |
65,046,080 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Nc1cc(Cl)c(O)c(Cl)c1 | N#Cc1ccc(C[C@@H](Nc2nc(NCCC3CSC3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
187,396,401 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Nc1cc[nH]c(=O)n1 | C#Cc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cc[nH]c(=O)n3)n2)c1 | BRD4 | 1 |
82,084,535 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | Cl.NCC1Cc2ccccc2NC1=O | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3Cc4ccccc4NC3=O)n2)nn1C | sEH | 1 |
61,286,331 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3cc(OC)ccc3OC)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1C | BRD4 | 1 |
177,343,963 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(I)ccc4C(=O)N[Dy])nc(Nc4cc(C(F)(F)F)cnc4Cl)n3)ccc2[nH]1 | HSA | 1 |
163,914,638 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)Sc1ccccc1 | sEH | 1 |
36,650,446 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | N#Cc1c(N)cccc1F | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(OC)cc2C(=O)N[Dy])nc(Nc2cccc(F)c2C#N)n1 | HSA | 1 |
54,148,924 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | NCCC1CSC1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCCC3CSC3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)[nH]n1 | HSA | 1 |
83,735,087 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)c(=O)[nH]1 | sEH | 1 |
82,774,001 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccc4cccnc34)n2)ccc1Cl | sEH | 1 |
82,984,316 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | COc1cc(Br)ccc1N | COC(=O)c1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Br)cc3OC)n2)n1 | sEH | 1 |
272,295,348 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1nnn[nH]1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cnc(Br)cn2)nc(Nc2nnn[nH]2)n1)N[Dy] | BRD4 | 1 |
222,250,604 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccncc1Nc1nc(Nc2nncs2)nc(Nc2ncnc3[nH]ncc23)n1 | sEH | 1 |
17,515,050 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1CCCC(CN)O1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)CC(Nc1nc(NCC2CCCC(C)O2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,598,909 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | NCc1ccsc1Br | O=C1NC(Cc2ccc(Nc3nc(NCc4ccsc4Br)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc2)CO1 | sEH | 1 |
267,357,493 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cccnc4C)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)c(Cl)c4)n3)ccc2[nH]1 | HSA | 1 |
24,080,603 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCOC(=O)c1ncccc1N | COC(=O)c1sccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccsc2C(=O)OC)nc(Nc2cccc(CC)c2C(=O)N[Dy])n1 | sEH | 1 |
33,171,652 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1ccc(Cn2ccnc2)cc1 | COc1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c(C(=O)N[Dy])cc1OC | HSA | 1 |
82,413,986 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | N#Cc1cc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1F | sEH | 1 |
258,224,433 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(=O)SCCN.Cl | NCC1(C2CC2)CCCO1 | CC(=O)SCCNc1nc(NCC2(C3CC3)CCCO2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
268,516,886 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NCc2cncc(F)c2)n1)N[Dy] | sEH | 1 |
284,655,027 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2cccnc2OC)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
285,856,622 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccnc(Cl)c1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 1 |
208,205,875 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1ccc(NC(=O)c2ccco2)cc1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | HSA | 1 |
32,049,851 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.Cn1cncc1CN | Nc1cncc(F)c1 | COc1cc(Nc2nc(NCc3cncn3C)nc(Nc3cncc(F)c3)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 1 |
81,759,272 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)N2CCC2)n1 | sEH | 1 |
123,759,940 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCc2cnc3n2CCOC3)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
9,689,625 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncoc2c1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | C=CC[C@@H](Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc3ncoc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
17,643,548 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(C(F)(F)CN)CCOCC1.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC1(C(F)(F)CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(NC(CC(C)C)C(=O)N[Dy])n2)CCOCC1 | sEH | 1 |
82,624,340 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)nc2)n1 | sEH | 1 |
181,508,386 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 1 |
82,466,792 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CC(C)Cn1cnc2c(Nc3nc(NCCC(=O)NC4CCCC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)nc3ccccc3c21 | sEH | 1 |
82,643,702 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(Nc3ccc4nccnc4c3Br)n2)CC1 | sEH | 1 |
18,306,462 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
257,163,600 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(CCN)S(C)=O | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCCC(C)S(C)=O)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)nc1C | BRD4 | 1 |
283,212,718 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@@H]1CSCN1c1nc(Nc2nc(C3CC3)cs2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | HSA | 1 |
255,103,275 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CNC(=O)c1ccc(N)cc1F | CC(C)c1nc(N)sc1Br | CNC(=O)c1ccc(Nc2nc(Nc3nc(C(C)C)c(Br)s3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1F | BRD4 | 1 |
236,735,600 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CSC1(CN)CCOCC1.Cl | Cl.Cl.NCC1CCN(CC(F)F)CC1 | CSC1(CNc2nc(NCC3CCN(CC(F)F)CC3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CCOCC1 | sEH | 1 |
139,262,585 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1cnns1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2cnns2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
237,536,036 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | N#Cc1cc(N)ccc1F | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3ccc(F)c(C#N)c3)n2)CC1 | sEH | 1 |
272,898,255 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)n1 | BRD4 | 1 |
83,559,656 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCCC2CSC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
61,180,569 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1cnn(Cc2ccccc2)c1 | CNC(=O)c1ccc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
83,461,088 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCc3nc4ccccc4o3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n1)OC(C)C2 | sEH | 1 |
82,152,416 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | Br.NCc1cccc(Br)n1 | Cc1nn(C)c2ncc(CNc3nc(NCc4cccc(Br)n4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc12 | sEH | 1 |
16,937,837 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCN1C(=O)CCC1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCN4C(=O)CCC4=O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
70,222,306 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c1 | HSA | 1 |
83,587,664 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC(C(F)F)CC3)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)CC1 | sEH | 1 |
115,743,246 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1cc(CN)c(C)o1 | COc1ccc(Nc2nc(NCc3cc(C)oc3C)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
69,175,350 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.N#CC1(NC(=O)CN)CC1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCC(=O)NC3(C#N)CC3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
18,202,791 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCCCN1CCCC1 | Cl.Cn1cc(N)ccc1=O | CC(C)CC(Nc1nc(NCCCCN2CCCC2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
107,132,264 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)n(-c2ccccc2)n1 | sEH | 1 |
82,162,529 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cc1sc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c(C#N)c1C | sEH | 1 |
63,954,443 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC1CSC1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCCC2CSC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
65,482,151 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOC(=O)c1csc(N)n1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCOC(=O)c1csc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)n1 | sEH | 1 |
82,711,895 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cccnc3[N+](=O)[O-])nc(Nc3n[nH]c4cc(F)ccc34)n2)CC1 | sEH | 1 |
7,652,356 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | CCOC(=O)c1nonc1N | C=CCC[C@@H](Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2nonc2C(=O)OCC)n1)C(=O)N[Dy] | HSA | 1 |
139,113,399 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCC4CCC(F)(F)CC4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)ccc21 | BRD4 | 1 |
232,347,329 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cnc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N3CCCC3C(=O)N[Dy])n2)cn1 | sEH | 1 |
21,230,013 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Nc1cc(-c2ccccc2)[nH]n1 | CCCCC(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(-c3ccccc3)[nH]n2)n1)C(=O)N[Dy] | BRD4 | 1 |
69,515,421 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)CC(=O)N2C)cnn1C | BRD4 | 1 |
259,021,701 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ccc2c(c1)CNC2=O | O=C(C[C@@H](Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ccc3c(c2)CNC3=O)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
81,716,630 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Nc1c(F)cccc1F | C=C(C)COCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(F)cccc2F)n1 | sEH | 1 |
28,518,581 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1ccsc1Br | COC(=O)c1cncc(Nc2nc(NCc3ccsc3Br)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)c1 | sEH | 1 |
17,496,678 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(O)CCN | CC(CCN)S(C)=O | CC(C)CC(Nc1nc(NCCC(C)O)nc(NCCC(C)S(C)=O)n1)C(=O)N[Dy] | BRD4 | 1 |
82,733,165 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | sEH | 1 |
83,430,167 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3CCCO3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
255,373,851 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1ncc(N)cc1Br | NCc1nccs1 | Cc1ncc(Nc2nc(NCc3nccs3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1Br | BRD4 | 1 |
82,434,269 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCC(O)COc3cccc(Cl)c3Cl)n2)CC1 | sEH | 1 |
218,774,700 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccncc1Cl | O=C(N[Dy])c1cc(Nc2nc(Nc3ccncc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccn1 | BRD4 | 1 |
82,324,862 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Nc1ccc2nsnc2c1 | NC(=O)NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3nsnc3c2)n1 | sEH | 1 |
179,923,641 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Nc1nccc(=O)[nH]1 | CN1CCN(c2ccc(Nc3nc(Nc4ccc(Br)c(C(=O)N[Dy])c4)nc(Nc4nccc(=O)[nH]4)n3)cc2F)CC1 | BRD4 | 1 |
226,773,063 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CNC(=O)C(O)CNc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
52,244,494 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(C2CC2)cs1 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1cc(C)c(Nc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3nc(C4CC4)cs3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
90,713,084 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cncc(OC)c2)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | sEH | 1 |
75,008,632 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
83,243,207 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Cl.Cn1cc(N)ccc1=O | Cc1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(=O)n(C)c3)n2)s1 | sEH | 1 |
228,814,824 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
82,150,745 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3C)n2)n(C(C)C)n1 | sEH | 1 |
13,730,653 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | NCc1ccc2[nH]ccc2c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCc2cnoc2C2CC2)n1)C(=O)N[Dy] | HSA | 1 |
95,092,857 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | NCCS(=O)Cc1ccccc1 | CS(=O)(=O)c1cccc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
139,262,029 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCCN1C(=O)CCC1=O | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
82,171,217 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(c4ccncc4)CC3)n2)c(CO)c1 | sEH | 1 |
18,547,816 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)sc1Br | HSA | 1 |
18,855,462 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(N)cccc1F | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2cccc(F)c2C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
82,091,273 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(O)cc2C)n1 | sEH | 1 |
20,429,511 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1N1CCOCC1 | Cl.Cn1cc(N)ccc1=O | CCC(C)C(Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
21,196,839 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1ccc2c(c1)CNC2=O | CCCCC(Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
17,929,647 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ccc[n+]([O-])c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
81,990,002 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Nc1cc(Br)ccn1 | COc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Br)ccn3)n2)c1F | sEH | 1 |
253,829,915 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ncccc2F)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | sEH | 1 |
82,926,251 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2(O)CCC2SCC)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
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