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 |
|---|---|---|---|---|---|---|
82,406,486 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(F)c3C#N)n2)s1 | sEH | 1 |
81,946,163 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | NCCc1ncc(Br)s1 | COc1cc(Br)ccc1Nc1nc(NCCc2ncc(Br)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,755,291 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1cnc(Cl)nc1 | CC(C)Cn1cnc2c(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cnc(Cl)nc4)n3)nc3ccccc3c21 | sEH | 1 |
236,396,071 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ncccc2C=O)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | HSA | 1 |
73,695,039 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cccc(F)c3C#N)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
56,335,003 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCCCN1CCCC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCCCCN2CCCC2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | HSA | 1 |
82,728,932 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cnc(Cl)nc3)nc(Nc3nc4ccccc4[nH]3)n2)CC1 | sEH | 1 |
83,057,777 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | CSc1nnc(CN)s1 | COc1ccc(Cl)c(Nc2nc(NCc3nnc(SC)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
191,170,762 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cnsc4)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)ccc2[nH]1 | HSA | 1 |
31,159,075 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1cnoc1C1CC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cnoc3C3CC3)nc(NCc3cnc4n3CCOC4)n2)cn1 | HSA | 1 |
245,060,762 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cncc(Cl)n4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 | sEH | 1 |
289,219,736 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cncc(F)c3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)cc1 | sEH | 1 |
86,826,833 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCCC1CCOC1 | O=C(N[Dy])[C@H](Nc1nc(NCCC2CCOC2)nc(NCCC2CSC2)n1)C1CCCCC1 | sEH | 1 |
84,670,255 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCc4coc5ccccc45)nc(NCc4cccc(C(=O)N[Dy])c4)n3)ccc2[nH]1 | HSA | 1 |
287,444,824 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCc2nnc3ncccn23)nc(Nc2ccc(F)cc2Cl)n1 | HSA | 1 |
227,268,069 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCc4cnoc4C4CC4)nc(Nc4ccc([N+](=O)[O-])c(Br)c4)n3)sc2c1 | BRD4 | 1 |
131,692,309 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4c(c3)CNCC4)n2)C1 | HSA | 1 |
285,974,433 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccccc2s1 | Cn1cc(Nc2nc(Nc3nc4ccccc4s3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
90,729,717 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | NCc1nc2c(s1)CCCC2 | CS(=O)(=O)Nc1cccc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
73,392,330 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Br.Br.NCC1CCCN1c1cccnn1 | Cc1ccc(O)c(CNc2nc(NCC3CCCN3c3cccnn3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
264,745,825 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cc1cnc(N)s1 | C=C(C)COCCNc1nc(Nc2ncc(C)s2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 1 |
209,947,139 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCCC1CSC1 | O=C(N[Dy])c1cccc(Nc2nc(NCCC3CSC3)nc(NCCC3CSC3)n2)c1 | sEH | 1 |
82,498,310 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)CC1 | sEH | 1 |
74,850,842 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCCC2CSC2)n1 | sEH | 1 |
198,794,572 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
65,637,489 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc(N)cc1OC | Nc1n[nH]c2cc(F)ccc12 | COc1ccc(Nc2nc(Nc3n[nH]c4cc(F)ccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1OC | BRD4 | 1 |
82,197,467 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2cc(=O)nc[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NCc1ccccc1 | sEH | 1 |
31,013,336 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)cn1 | sEH | 1 |
258,568,344 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1cc(N)ccc1O | NCCOc1cccnc1 | Cc1cc(Nc2nc(NCCOc3cccnc3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)ccc1O | BRD4 | 1 |
260,745,462 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1cc(N)ccc1O | Cn1cc(C(F)F)c(CN)n1 | Cc1cc(Nc2nc(NCc3nn(C)cc3C(F)F)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)ccc1O | BRD4 | 1 |
217,316,563 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ncc[nH]1 | O=C(N[Dy])c1ncccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2ncc[nH]2)n1 | HSA | 1 |
17,651,199 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCC1(CN)CCCCC1 | COc1ccc(N)cc1Cl.Cl | COCC1(CNc2nc(Nc3ccc(OC)c(Cl)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)CCCCC1 | BRD4 | 1 |
91,496,743 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4nccnc4Cl)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
275,570,467 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cncnc1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3cncnc3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)n[nH]1 | HSA | 1 |
143,094,060 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1cc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)nnc1Cl | BRD4 | 1 |
285,274,319 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n[nH]1 | sEH | 1 |
271,162,873 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1nnn[nH]1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2ccc3ncoc3c2)nc(Nc2nnn[nH]2)n1)N[Dy] | HSA | 1 |
119,001,913 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
82,050,476 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Cl.NCCC(=O)NCc1ccccc1 | Cc1cc(C#N)cnc1Nc1nc(NCCC(=O)NCc2ccccc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
176,859,627 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(O)c(C)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)sc1Br | BRD4 | 1 |
254,544,192 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cccc(F)c2C#N)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 1 |
124,959,629 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCCC2CSC2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)NCc1ccccc1 | sEH | 1 |
83,741,093 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=c1[nH]c2ccc(Nc3nc(NC[C@@H]4C[C@@H]5O[C@H]4[C@H]4C[C@H]45)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc2[nH]1 | sEH | 1 |
81,717,065 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Nc1nc2ccccc2[nH]1 | C=C(C)COCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3[nH]2)n1 | sEH | 1 |
212,745,847 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCc1ncc(Br)s1 | COc1cncc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)n1 | HSA | 1 |
69,834,440 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCOC(=O)c1cnc(N)cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCOC(=O)c1cnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cn1 | sEH | 1 |
83,368,091 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | NCc1cccnc1OC(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccnc3OC(F)F)nc(NCC3CCN(c4ccc(Br)cc4)C3)n2)CC1 | sEH | 1 |
218,745,156 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
17,952,307 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nccn4-c4ccccc4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
72,373,730 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCC2CCN(CC(F)F)CC2)n1 | sEH | 1 |
97,043,996 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | CC1CN(S(=O)(=O)CCNc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 1 |
114,174,741 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c(C)c1Cl | BRD4 | 1 |
263,972,650 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.Cl.NCc1cncc(F)c1 | CSc1ccc(CNc2nc(NCc3cncc(F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1C#N | HSA | 1 |
19,016,864 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccon1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccon2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | sEH | 1 |
48,592,636 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1cnc2n1CCOC2 | Nc1ncc(Cl)nc1Cl | Cc1cc(Br)c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ncc(Cl)nc3Cl)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
125,116,375 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 1 |
89,351,529 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | NCC1CS(=O)(=O)c2ccccc21 | CC(=O)SCCNc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
110,072,351 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCC(F)(F)C(F)(F)F | CC(C)(CCC#N)CNc1nc(NCC(F)(F)C(F)(F)F)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | sEH | 1 |
41,269,572 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Br.NCc1cccc(Br)n1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc3c(c2)COC3=O)n1 | BRD4 | 1 |
83,763,962 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cl.NCC1CC2CC1C1CC21 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CC4CC3C3CC43)nc(Nc3ccc4cnccc4c3)n2)CC1 | sEH | 1 |
64,135,148 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3ccc([N+](=O)[O-])cn3)n2)cc1 | sEH | 1 |
83,359,112 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cl.NCC1C=CCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3C=CCC3)nc(NCC3CC4(C3)CC4(F)F)n2)CC1 | sEH | 1 |
83,172,878 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C)c(Cl)nn3)n2)ncn1 | sEH | 1 |
17,218,998 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cnc(Cl)c(Cl)c1 | CC(C)(C)OCC(Nc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
26,642,705 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccsc1 | COC(=O)CC(Nc1nc(NCc2ccsc2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | sEH | 1 |
82,509,014 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | N#Cc1c(N)cccc1F | N#Cc1c(F)cccc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
40,604,803 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccsc1 | COc1cncc(Nc2nc(NCc3ccsc3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)n1 | HSA | 1 |
18,292,266 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ncn1 | CC(CCN)S(C)=O | CC(C)CC(Nc1nc(NCCC(C)S(C)=O)nc(Nc2cc(Cl)ncn2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,738,109 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)CC1 | sEH | 1 |
81,954,605 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | NCc1cccc(N2CCOCC2)c1 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,773,654 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | NCCc1ccncc1F | CC(O)(CNc1nc(NCCc2ccncc2F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)CN1CCOCC1 | sEH | 1 |
82,530,719 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1cc(Cl)ncn1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccccn3)nc(Nc3cc(Cl)ncn3)n2)CC1 | sEH | 1 |
123,399,851 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1cn2cc(Cl)ccc2n1 | COc1cncc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)n1 | sEH | 1 |
89,176,071 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | BRD4 | 1 |
261,257,016 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(C[C@@H](Nc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccs1)N[Dy] | BRD4 | 1 |
81,960,731 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCc3cc4c(cc3OC)OCO4)nc(NCC3CCC(C(=O)N[Dy])CC3)n1)OC(C)C2 | sEH | 1 |
191,536,878 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc(C(=O)N[Dy])cc4F)nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])n3)nc12 | BRD4 | 1 |
262,957,886 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(S(C)(=O)=O)ccc2C)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | sEH | 1 |
163,926,673 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c1 | HSA | 1 |
239,874,719 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCC1CCCn2ccnc21 | COC(=O)c1cncc(Nc2nc(NCC(=O)N[Dy])nc(NCC3CCCn4ccnc43)n2)c1 | sEH | 1 |
82,889,285 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | COc1c(N)ncnc1Cl | CCC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncnc(Cl)c2OC)n1)Oc1ccccc1C | sEH | 1 |
245,951,648 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCc2cccnc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
83,552,261 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CN2CCN1CC2 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCC2CN3CCN2CC3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
227,761,468 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | CC(O)(CN)c1ccsc1 | CC(F)(F)CNc1nc(NCC(C)(O)c2ccsc2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 1 |
83,840,921 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3nc(F)cc(F)n3)n2)CC1 | sEH | 1 |
98,971,120 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)sc1Br | HSA | 1 |
82,391,684 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Cl.NCCOC1CCS(=O)(=O)C1 | Cn1cc(-c2ccccc2CNc2nc(NCCOC3CCS(=O)(=O)C3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
217,781,471 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc3ncoc3c2)nc(Nc2cccnc2C(=O)N[Dy])n1 | sEH | 1 |
83,386,760 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(NCCCCF)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
156,789,329 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
185,782,180 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)nc1Cl | HSA | 1 |
117,005,226 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCc1ccsc1Br | Cc1ncccc1Nc1nc(NCc2ccsc2Br)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,803,140 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cc1cccc(CCCN)n1 | C=C(C)COCCNc1nc(NCCCc2cccc(C)n2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
91,803,866 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1n[nH]c2cc(F)ccc12 | COc1cncc(Nc2nc(Nc3n[nH]c4cc(F)ccc34)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)c1 | sEH | 1 |
85,494,733 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H](Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cncc(F)c2)n1)C1CCCC1 | HSA | 1 |
178,969,235 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
268,717,696 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | N#Cc1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1 | HSA | 1 |
54,260,364 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | BRD4 | 1 |
108,264,320 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.NCCc1cc(Br)c(Br)s1 | Cc1cccnc1NC(=O)CCNc1nc(NCCc2cc(Br)c(Br)s2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 1 |
30,292,485 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nccc(-c2cccnc2)n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2nccc(-c3cccnc3)n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
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