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 |
|---|---|---|---|---|---|---|
81,897,401 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cl.NCC1CC2CC1C1CC21 | COC(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4CC3C3CC43)n2)n1 | sEH | 1 |
41,175,259 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | COc1c(N)ncnc1Cl | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(F)c(F)cc2Br)nc(Nc2ncnc(Cl)c2OC)n1 | HSA | 1 |
72,755,282 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C(F)(F)F)cnc4Cl)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
103,171,700 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCCC2CSC2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | sEH | 1 |
82,700,708 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccnc(-c4ccccc4)c3)nc(Nc3cccc4cnccc34)n2)CC1 | sEH | 1 |
195,881,784 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | NCc1nc2ccccc2s1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3cc(Cl)nnc3Cl)n2)cn1 | BRD4 | 1 |
19,284,653 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | CS(=O)(=O)NC1CCCC1CN.Cl | CC(OC(C)(C)C)C(Nc1nc(NCCC2CSC2)nc(NCC2CCCC2NS(C)(=O)=O)n1)C(=O)N[Dy] | sEH | 1 |
64,304,913 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(=O)c1cccc(N)c1 | Cl.NCc1cc(Br)no1 | CC(=O)c1cccc(Nc2nc(NCc3cc(Br)no3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
237,181,976 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCCC1CSC1 | NCC1(O)CCSC1 | O=C(CC(Nc1nc(NCCC2CSC2)nc(NCC2(O)CCSC2)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
83,140,208 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)n1 | sEH | 1 |
82,509,053 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | N#Cc1ccnc(N)c1 | N#Cc1ccnc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
83,576,399 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCCNC(=O)c3cccnc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
82,516,268 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1CN1CCOCC1 | sEH | 1 |
83,263,844 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCC3CCNC(=O)C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCOCC1 | sEH | 1 |
81,761,489 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)OC(C)(C)C)n2)sc1C | sEH | 1 |
20,724,402 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | CCn1cc(N)c(C)n1 | CCCCC(Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2cn(CC)nc2C)n1)C(=O)N[Dy] | BRD4 | 1 |
81,818,591 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Cc1cc(Cl)ncc1N | CCOC(=O)c1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(Cl)cc2C)n1 | sEH | 1 |
169,141,414 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1cc[nH]n1 | COc1ccc(O)c(Nc2nc(Nc3cc[nH]n3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
196,013,224 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cccc4ncccc34)nc(Nc3ncnc4[nH]ncc34)n2)cn1 | HSA | 1 |
195,673,636 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCc5cnc6n5CCOC6)nc(Nc5ccc(C(=O)N[Dy])nc5)n4)c3C2=O)C(=O)N1 | HSA | 1 |
189,954,508 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Br.NCc1cccc(Br)n1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 1 |
198,817,656 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
73,156,342 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | NCc1nc2ccccc2s1 | CN1CCN(c2ccc(Nc3nc(NCc4nc5ccccc5s4)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)cc2F)CC1 | HSA | 1 |
83,615,291 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCc3ccccc3N3CCOCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
17,590,950 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(c2ccc(N)cc2F)CC1 | NCCC1CCOC1 | CC(C)CC(Nc1nc(NCCC2CCOC2)nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
87,646,697 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
207,508,789 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4cn[nH]c4)nc(NCc4nnc5ncccn45)n3)c2O)c1 | HSA | 1 |
127,843,593 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.NCc1cc(Br)no1 | Cc1cc(Nc2nc(NCc3cc(Br)no3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)on1 | BRD4 | 1 |
126,239,127 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)NCc1ccccc1 | BRD4 | 1 |
18,959,967 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncccc1N | NCc1cccs1 | Cc1ncccc1Nc1nc(NCc2cccs2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
82,340,816 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCCO2)n1 | sEH | 1 |
273,811,020 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1cc(F)ccc1N | NCCC1CCOC1 | Cc1cc(F)ccc1Nc1nc(NCCC2CCOC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 1 |
59,304,715 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cncc(F)c1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
17,573,422 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(=O)N(C)CC(F)(F)F)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,922,849 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCOc1ccnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
247,761,133 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4sc(C)c(C)c4C#N)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4Cl)n3)ccc2[nH]1 | HSA | 1 |
83,340,959 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CC4(CCC4)CO3)nc(NCC(F)(F)C(F)(F)F)n2)CC1 | sEH | 1 |
30,761,589 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COc1ccc(CN)c(C)c1OC | Cc1cc(N)ccc1O | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3ccc(O)c(C)c3)n2)cn1 | BRD4 | 1 |
188,475,398 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4nncs4)n3)sc2C1 | sEH | 1 |
81,903,296 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cscc3C(=O)OC)n1)OC(C)C2 | sEH | 1 |
126,374,199 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.Cn1cc(N)ccc1=O | C#CCOc1cccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
74,984,447 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ccc(Cl)cn2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | sEH | 1 |
114,151,149 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4cc(Cl)c(O)c(Cl)c4)nc(N[C@H](C(=O)N[Dy])C4CCCCC4)n3)cc12 | BRD4 | 1 |
72,415,142 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2cncc(F)c2)nc(NCc2ccc3scnc3c2)n1 | sEH | 1 |
47,234,794 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(C#N)ccc2C)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 1 |
88,748,660 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCCc2ncc(Br)s2)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
83,719,871 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | sEH | 1 |
82,224,071 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | NCc1ccsc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4cnccc4s3)nc(NCc3ccsc3Br)n2)CC1 | sEH | 1 |
82,294,352 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nccn3C(F)F)nc(NCCC3CC4(CCC4)CO3)n2)CC1 | sEH | 1 |
212,478,229 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1ncnc(=O)[nH]1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)cc1 | HSA | 1 |
83,622,101 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCc1cscc1C(F)(F)F | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3cscc3C(F)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
43,681,736 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1cnc(N)cn1 | Br.Br.NCC1CCCN1c1cccnn1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCCN3c3cccnn3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cn1 | sEH | 1 |
83,277,470 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
117,662,753 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | NCC1CCC(C(F)F)CC1 | C=C(C)COCCNc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
82,329,863 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
165,469,290 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Br.NCc1cccc(Br)n1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cccc(Br)n3)nc(Nc3ccc4c(c3)COC4=O)n2)c1 | BRD4 | 1 |
64,789,420 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ncccc12 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4ncccc34)n2)C(=O)N[Dy])cc1 | HSA | 1 |
81,791,141 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Nc1ccc2cc(Br)ccc2c1 | CC1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4cc(Br)ccc4c3)n2)C(C)O1 | sEH | 1 |
18,698,898 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | CC1(C)CC(CCN)C(=O)N1.Cl | COC(=O)c1cc(Nc2nc(NCCC3CC(C)(C)NC3=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1F | BRD4 | 1 |
103,611,653 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ccc(F)c(Cl)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(F)c(Cl)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
226,896,015 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(OC)ccn3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)n[nH]1 | BRD4 | 1 |
284,716,281 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | NCC1CCCn2ccnc21 | Cc1cc(Nc2nc(NCC3CCCn4ccnc43)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
190,774,034 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CS(=O)(=O)Nc1cccc(N)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(NS(C)(=O)=O)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | sEH | 1 |
81,838,844 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)CCC3SCC)n2)cc1 | sEH | 1 |
53,319,286 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | CC(C)c1nc(N)sc1Br | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2cncc(F)c2)nc(Nc2nc(C(C)C)c(Br)s2)n1 | HSA | 1 |
275,210,818 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nc5ccccc5c(=O)[nH]4)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)ccc2[nH]1 | HSA | 1 |
74,617,216 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | N#Cc1nc[nH]c1N | Cn1cc(Nc2nc(Nc3[nH]cnc3C#N)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1=O | HSA | 1 |
14,042,023 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cnccc2c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc3cnccc3c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
139,261,030 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)n[nH]1 | HSA | 1 |
79,136,896 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1nc(Cl)c2cn[nH]c2n1 | Cn1cncc1C(CNc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(NC2(C(=O)N[Dy])CCCCC2)n1)N1CCCC1 | HSA | 1 |
83,044,181 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | COc1cc(F)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | sEH | 1 |
3,824,183 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1ccc(Br)c(F)n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc(Br)c(F)n2)n1 | sEH | 1 |
275,560,355 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cn[nH]c1 | Nc1cncc(F)c1 | O=C(C[C@H](Nc1nc(Nc2cn[nH]c2)nc(Nc2cncc(F)c2)n1)c1cccc(Cl)c1Cl)N[Dy] | sEH | 1 |
82,343,333 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)CC1 | sEH | 1 |
212,597,190 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | BRD4 | 1 |
75,043,326 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
83,842,823 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1)NCc1ccccc1 | sEH | 1 |
244,510,237 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | HSA | 1 |
252,542,349 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)C(C)O1 | BRD4 | 1 |
228,967,332 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2ccc(F)c(C(=O)OC)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
81,795,926 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | NCCC(=O)NCc1ccncc1 | CC1CN(c2cc(CNc3nc(NCCC(=O)NCc4ccncc4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccn2)CCO1 | sEH | 1 |
158,266,346 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
60,452,835 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cn1cc(N)ccc1=O | CC1(C)CC(CN)C(C)(C)O1 | Cc1cccc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3ccc(=O)n(C)c3)n2)c1C(=O)N[Dy] | BRD4 | 1 |
260,735,480 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1cc(F)ncc1CN | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(F)ncc1CNc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | sEH | 1 |
235,321,447 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nnc(S)s1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])C1CN(c2nc(Nc3ncnc(=O)[nH]3)nc(Nc3nnc(S)s3)n2)C1 | HSA | 1 |
218,650,201 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | HSA | 1 |
82,810,373 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Nc1nccs1 | C=CCOC(C)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nccs2)n1 | sEH | 1 |
197,078,148 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3ccc4ncccc4c3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)cc1)c1ccco1 | BRD4 | 1 |
82,043,408 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(F)c3C)n2)n(-c2ccccc2)n1 | sEH | 1 |
34,419,345 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1nnsc1CN | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NCc3snnc3C)n2)c1 | BRD4 | 1 |
74,353,284 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1ccnc(Cl)c1 | COc1ccc(Nc2nc(Nc3ccnc(Cl)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
961,872 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | NCc1ccc(CN2CCCC2=O)cc1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc3c(c2)CNCC3)n1 | BRD4 | 1 |
275,364,387 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ccc2c(c1)COC2=O | O=C(C[C@H](Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ccc3c(c2)COC3=O)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
284,499,198 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCCC2CC(=O)N(C)C2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
247,861,760 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1ccc2c(c1)CNC2=O | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc3c(c2)CNC3=O)n1)N[Dy] | sEH | 1 |
18,875,316 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ccc1N | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1cc(F)ccc1Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
81,961,460 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cl.Cl.NCC1(c2ccncc2)CC1 | COc1cc2c(cc1CNc1nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(c4ccncc4)CC3)n1)OCO2 | sEH | 1 |
59,142,441 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cccc(NS(C)(=O)=O)c2)n1 | BRD4 | 1 |
100,095,150 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCc1ccc(F)nc1 | O=C1CCCc2cc(Nc3nc(NCc4ccc(F)nc4)nc(N[C@@H](Cc4ccc(F)cc4F)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,268,135 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | NCC1CSCCN1Cc1ccccc1 | NC(=O)C1=NOC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CSCCN3Cc3ccccc3)n2)C1 | sEH | 1 |
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