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 |
|---|---|---|---|---|---|---|
9,576,076 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)nc(Cl)n1 | Cc1n[nH]c(N)c1C | C=CC[C@@H](Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2[nH]nc(C)c2C)n1)C(=O)N[Dy] | HSA | 1 |
220,034,014 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cnc(Cl)cc2C(=O)N[Dy])nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | HSA | 1 |
82,962,947 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | NCCC1CCOC1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCC4CCOC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc2)ccn1 | sEH | 1 |
50,382,540 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cn1ccc(S(=O)(=O)NCCN)c1 | COc1ccc(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)cc1OC | BRD4 | 1 |
237,771,783 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1ccc(N)cc1OC | Cc1ccc(CN)c(OC2CCOC2)c1 | COc1ccc(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cc1OC | BRD4 | 1 |
74,581,738 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
82,737,860 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc(-c5ccc(F)cc5)cs4)n3)ccc21 | sEH | 1 |
163,915,546 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cc(C(F)F)on1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3cc(C(F)F)on3)nc(NCc3ccc(O)c4ncccc34)n2)c1 | HSA | 1 |
94,912,571 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CCSCCNc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
16,386,414 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CC1CC(CN)C(C)O1 | CC(C)Cn1cnc2c(Nc3nc(NCC4CC(C)OC4C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 1 |
274,333,359 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cccc2c1OCO2 | O=C(C[C@H](Nc1nc(NCc2cccc3c2OCO3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
83,000,267 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NCC(C)(OC)C2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,863,586 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Nc1ccc(O)cc1C(F)(F)F | O=Cc1cccnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | sEH | 1 |
18,324,750 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CC(C)CC(Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1)C(=O)N[Dy] | BRD4 | 1 |
16,873,383 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccccc2[nH]1 | Cn1cc(Nc2nc(Nc3nc4ccccc4[nH]3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,506,341 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cnc4sccc4c3=O)nc(NCc3c[nH]c4ccccc34)n2)CC1 | sEH | 1 |
82,264,376 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | NCc1ccsc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccsc3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)CC1 | sEH | 1 |
74,734,046 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc[nH]4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,748,063 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(Cl)cc(Cl)n3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)CC1 | sEH | 1 |
182,900,601 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C1NCc2cc(Nc3nc(NCC(O)c4ccc(Cl)s4)nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)n3)ccc21 | BRD4 | 1 |
90,928,120 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(O)ccn2)n1 | HSA | 1 |
195,821,275 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3cc(=O)c(O)co3)n2)cn1 | HSA | 1 |
103,984,354 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | HSA | 1 |
83,650,007 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cc1ncccc1N | Cc1ncccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)ccc2F)n1 | sEH | 1 |
76,688,815 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2nc(Cl)ncc2C)nc(NC2(C(=O)N[Dy])CCC2)n1 | HSA | 1 |
73,527,477 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cc2c(s1)CCSC2 | Cn1cc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,037,344 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cc1cccc(CCCN)n1 | COc1cc(CNc2nc(NCCCc3cccc(C)n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Br)cn1 | sEH | 1 |
81,752,957 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Nc1nc2c(s1)CCCC2 | CC(C)CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3c(s2)CCCC3)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
188,064,253 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)ccc1Cl | HSA | 1 |
164,375,121 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc3c(c2)CCCC3=O)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | BRD4 | 1 |
72,865,863 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCc1ccc[n+]([O-])c1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2ccc3c(c2)CNCC3)n1 | BRD4 | 1 |
16,509,540 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
51,878,341 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1nnc2ncccn12 | Cl.NCC1CCCC1 | Cc1cc(C)c(Nc2nc(NCc3nnc4ncccn34)nc(NCC3CCCC3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
255,439,963 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | HSA | 1 |
82,874,282 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | NCc1cccc(N2CCOCC2)c1 | CC1(F)CCN(CCNc2nc(NCc3cccc(N4CCOCC4)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
214,036,550 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 1 |
81,737,021 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.NCC1CCOCC12CCCC2 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCOCC34CCCC4)n2)c1 | sEH | 1 |
195,940,369 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | HSA | 1 |
184,630,984 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3ccc(Oc4cccnc4)c(F)c3)n2)cc1Cl | HSA | 1 |
104,426,953 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
109,472,640 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | BRD4 | 1 |
267,086,519 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)cc1F | sEH | 1 |
190,773,731 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3cccnc3C(=O)OCC)n2)[nH]1 | sEH | 1 |
18,976,820 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.Cn1cncc1CN | Nc1nnn[nH]1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cncn2C)nc(Nc2nnn[nH]2)n1)C(=O)N[Dy] | sEH | 1 |
274,272,387 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NCc1ccccc1CN1CCCC1=O | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c(C)n1 | BRD4 | 1 |
83,218,343 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1cnc(Cl)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1 | sEH | 1 |
99,554,303 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cnccc2C)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | sEH | 1 |
62,484,102 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cc1cc(O)ccc1N | Nc1n[nH]c2c(F)c(F)ccc12 | Cc1cc(O)ccc1Nc1nc(Nc2n[nH]c3c(F)c(F)ccc23)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
112,091,430 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@@H](Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccc3ncccc3c2)n1)C1CC1 | BRD4 | 1 |
42,958,714 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.Cl.NCC=Cc1cccnc1 | COc1cc(F)c(Cl)cc1N | COc1cc(F)c(Cl)cc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | HSA | 1 |
4,447,739 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC#CCN | Cl.NCC12CC3CC(CC(C3)C1)C2 | C#CC[C@H](Nc1nc(NCC#CCC)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C(=O)N[Dy] | sEH | 1 |
55,705,776 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN(C)c1ncccc1CN.Cl.Cl | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cccnc3N(C)C)nc(Nc3ccc4c(c3)CNC4=O)n2)cc1 | BRD4 | 1 |
6,678,421 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | Cl.Cl.NCc1cncc(F)c1 | C=CCC(Nc1nc(NCc2cncc(F)c2)nc(NCc2cccnc2N(C)C)n1)C(=O)N[Dy] | HSA | 1 |
74,594,878 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2cc[nH]c(=O)n2)n1 | HSA | 1 |
73,991,400 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cccc3ncccc23)n1 | BRD4 | 1 |
192,406,953 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cnoc2C2CC2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 1 |
193,510,924 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3cncc(F)c3)n2)c(OC(F)(F)F)c1 | HSA | 1 |
81,941,189 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,987,343 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | COc1ccc(N)c(Cl)c1 | COC(=O)c1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(OC)cc3Cl)n2)cn1 | sEH | 1 |
18,481,273 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc(Cl)c(Cl)n1 | CC(C)c1nc(N)sc1Br | CC(C)CC(Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2nc(C(C)C)c(Br)s2)n1)C(=O)N[Dy] | HSA | 1 |
197,309,927 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCOC(=O)c1ncccc1Nc1nc(NCCC2C(=O)N(Cc3ccccc3C)N=C2CC)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | sEH | 1 |
118,800,393 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
168,696,775 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1nncs1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3ccc(F)nc3)nc(Nc3nncs3)n2)c1 | HSA | 1 |
173,771,446 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1nncs1 | O=C(CNc1nc(Nc2nncs2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 1 |
65,426,984 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1cccnc1Cl | CC(CNc1nc(Nc2cccnc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
17,445,420 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCOCCCN | COC(=O)Cc1nc(N)sc1C | C=CCOCCCNc1nc(Nc2nc(CC(=O)OC)c(C)s2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,865,336 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | Nc1nc2cccc(Br)n2n1 | CC1(C)CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc4cccc(Br)n4n3)n2)C(C)(C)O1 | sEH | 1 |
13,749,405 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1noc2ccc(F)cc12 | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
82,266,935 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | COC1(CN)CCC1 | COC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC(C(N)=O)=NO3)n2)CCC1 | sEH | 1 |
82,004,057 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | CN(C)c1ncccc1CN.Cl.Cl | COc1nc(Br)ccc1Nc1nc(NCc2cccnc2N(C)C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
188,243,796 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4cc(Cl)c(O)c(Cl)c4)n3)n2n1 | BRD4 | 1 |
126,979,048 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
140,115,870 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | NCCS(=O)Cc1ccccc1 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2nc3ccccc3o2)n1 | BRD4 | 1 |
16,970,968 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1ccno1 | Nc1nc(Cl)c2[nH]cnc2n1 | CC(C)(C)OCC(Nc1nc(NCCc2ccno2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)C(=O)N[Dy] | HSA | 1 |
46,230,845 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1cncc(F)c1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)Nc2ccncc2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
237,180,628 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCCC1CSC1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCCC2CSC2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 1 |
157,785,014 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
82,587,809 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(-c3cnco3)cc2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
244,393,052 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CC(C)(CN)CCC#N | Cc1cc(F)ncc1CNc1nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
234,587,272 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 1 |
260,402,796 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC(=O)SCCN.Cl | Nc1nc(Cl)c2[nH]cnc2n1 | CC(=O)SCCNc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
72,798,736 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C1NC(Cc2ccc(Nc3nc(Nc4nc(Cl)c5[nH]cnc5n4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)cc2)CO1 | HSA | 1 |
83,829,656 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3cccnc3)cs2)n1)Oc1ccccc1C | sEH | 1 |
115,714,836 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1cc(Cl)c(O)c(Cl)c1 | COc1cc(Br)ccc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
121,689,155 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCCC2CSC2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 1 |
82,064,036 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | CS(=O)CC(O)CN.Cl | Cc1cc(F)ncc1CNc1nc(NCC(O)CS(C)=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,623,659 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)cn3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)CC1 | sEH | 1 |
82,133,582 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cc1cc(N)ncn1 | Cc1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)ncn3)n2)cn1 | sEH | 1 |
36,827,619 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)NC(=O)NCCN.Cl.Cl | COc1ccc(Nc2nc(NCCNC(=O)NC(C)C)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
21,532,603 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cc1cc(CN)c(C)o1 | CCCCC(Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NCc2cc(C)oc2C)n1)C(=O)N[Dy] | HSA | 1 |
83,034,818 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cc1ccnc(N)c1 | COc1cc(C#N)c(F)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(C)ccn2)n1 | sEH | 1 |
269,393,009 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | N#Cc1c[nH]nc1N | COc1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n1 | sEH | 1 |
82,866,227 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCCC3OCCC3(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(C#N)c1C | sEH | 1 |
254,957,520 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)SCCN.Cl | Nc1ccc(Cl)nc1 | CC(=O)SCCNc1nc(Nc2ccc(Cl)nc2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
21,759,444 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc([N+](=O)[O-])cn1 | Cl.Cn1cc(N)ccc1=O | CCCCC(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ncc([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,686,407 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(CN4CCCCC4)c3)n2)CC1 | sEH | 1 |
148,634,671 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCC=Cc2cccnc2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
81,810,656 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | COC1(CN)CCC1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(OC)CCC3)n2)c1 | sEH | 1 |
195,894,195 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])c1ccc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cn1 | BRD4 | 1 |
72,372,998 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
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