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 |
|---|---|---|---|---|---|---|
81,773,957 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CC(O)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)CN1CCOCC1 | sEH | 1 |
83,681,243 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(-n3cncn3)cc2)n1 | sEH | 1 |
246,258,713 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CC(C)(CCC#N)CNc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
117,015,055 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3c(C)sc(C)c3Br)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
81,940,145 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1cc[nH]c(=O)c1 | COc1c(F)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc[nH]c(=O)c3)n2)cc1F | sEH | 1 |
186,810,703 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc4[nH]c(=O)[nH]c4c3)n2)cc1[N+](=O)[O-] | HSA | 1 |
95,165,937 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cl.Cn1cc(N)ccc1=O | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4ccc(=O)n(C)c4)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)n2)cc1 | BRD4 | 1 |
83,590,712 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
263,866,250 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cc1cc2cc(CN)ccc2[nH]1 | COC1(OC)CC(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)C1 | sEH | 1 |
67,225,001 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Cl.NCC1CCCC1 | N#Cc1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(NCC3CCCC3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
212,372,105 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(Nc2ccncc2Cl)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | sEH | 1 |
69,921,911 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cncc(N)c1 | Cc1cscc1CN | COC(=O)c1cncc(Nc2nc(NCc3cscc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)c1 | sEH | 1 |
268,562,453 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1ccc(Br)c(F)n1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc(Br)c(F)n2)n1)N[Dy] | sEH | 1 |
82,127,015 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCc3ncc(C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
50,624,462 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1cn2cc(Cl)ccc2n1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2cn3cc(Cl)ccc3n2)n1 | sEH | 1 |
253,378,370 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCCS(=O)(=O)c4ccc(Cl)cc4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccccc4Cl)n3)(C1)OC2 | sEH | 1 |
82,354,568 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
89,248,294 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | CSSCCN.Cl | CSSCCNc1nc(Nc2ccnc(Cl)n2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | HSA | 1 |
82,217,744 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCc4cnsc4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)c2cc1OC | sEH | 1 |
74,777,272 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
276,523,327 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc(Br)c(F)n2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | HSA | 1 |
119,611,855 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2cc(F)c(F)cc2Br)n1 | HSA | 1 |
209,476,571 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCOc1cccnc1 | COc1cncc(Nc2nc(NCCOc3cccnc3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)n1 | sEH | 1 |
235,805,984 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCCc2nc3c(s2)COCC3)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
85,973,054 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cccnc2Cl)n1)C1CCCC1 | sEH | 1 |
203,783,964 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Cn1c(N)cc(=O)n(C)c1=O | CC(CCNc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)S(C)=O | BRD4 | 1 |
74,963,671 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)o1 | HSA | 1 |
274,112,398 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc([N+](=O)[O-])c(F)c1 | O=C(C[C@H](Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1)c1ccc(F)cc1)N[Dy] | HSA | 1 |
109,656,571 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | NCc1cnns1 | N#Cc1cccnc1Nc1nc(NCc2cnns2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | HSA | 1 |
146,048,514 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Nc1ccc2c(c1)CNC2=O | CC(F)(F)CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
82,617,272 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3CO)n2)c(Cl)n1 | sEH | 1 |
102,895,732 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | HSA | 1 |
83,800,538 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(c1cccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccnc(-c4ccccc4)c3)n2)c1)N1CCCC1 | sEH | 1 |
122,603,930 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | NCCC1CSC1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCC2CSC2)nc(NCCC2CCCC2(F)F)n1 | sEH | 1 |
115,983,896 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2cncc(F)c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)Sc1ccccc1 | sEH | 1 |
106,204,401 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cc(Br)cn2ccnc12 | Cn1cc(Nc2nc(Nc3cc(Br)cn4ccnc34)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
190,014,840 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nccnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
259,079,766 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(C[C@@H](Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
207,656,398 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cnc3n2CCOC3)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
164,487,502 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3nccc4cccnc34)n2)c1 | HSA | 1 |
82,413,206 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(C#N)c2)n1 | sEH | 1 |
40,604,764 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCc1ncc(Br)s1 | COc1cncc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)n1 | HSA | 1 |
30,396,280 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cccc(N5CCCC5)c4)nc(Nc4cc(N)c(C(=O)N[Dy])cc4OC)n3)sc2c1 | HSA | 1 |
222,228,508 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCC(=O)NCc1ccncc1 | O=C(CNc1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2cnccc2C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 1 |
49,534,903 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1nccs1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(NCc2nccs2)n1 | HSA | 1 |
82,428,758 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cc1conc1CN | Cc1conc1CNc1nc(NC/C=C/Br)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,839,441 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cl.NCC1Cc2ccccc2NC1=O | CCSC1CCC1(O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2Cc3ccccc3NC2=O)n1 | sEH | 1 |
213,813,427 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COc1ccc2nc(N)sc2c1 | COc1ccc(O)c(Nc2nc(Nc3nc4ccc(OC)cc4s3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c1 | HSA | 1 |
19,395,714 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
279,345,010 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)n1 | HSA | 1 |
19,475,043 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | NCc1cc(F)cc(F)c1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2ccc3c(c2)CCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
97,563,197 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,435,910 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCC(O)COc3ccccc3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
95,530,907 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCCc1ccno1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCc2ccno2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
82,736,309 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c1 | sEH | 1 |
16,608,123 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(OC)c(OC)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
81,999,161 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | NCCNC(=O)c1cccnc1 | COc1cnc(Nc2nc(NCCNC(=O)c3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
19,020,639 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1ccc(N2CCOCC2)c(F)c1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,163,008 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cl.NCCC1CC2(CCC2)CO1 | Cc1cc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
259,242,620 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1nc(Cl)cc(Cl)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nc(Cl)cc(Cl)n2)n1)c1cccc(Cl)c1)N[Dy] | sEH | 1 |
17,963,154 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | CS(=O)(=O)c1ccc(N)cc1 | CC(C)CC(Nc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2ccc(S(C)(=O)=O)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
278,278,738 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(Cc1ccc(Nc2nc(NCC3(c4ccncc4)CC3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1)N[Dy] | HSA | 1 |
243,824,451 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC(F)(F)C1CC1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCC(F)(F)C2CC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
82,445,765 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(N3CCOCC3)CC2)n1)c1ccccc1F | sEH | 1 |
82,782,080 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccnc2Br)n1)NCc1ccccc1 | sEH | 1 |
163,398,546 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Nc1c(F)cccc1F | O=Cc1cccnc1Nc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2c(F)cccc2F)n1 | BRD4 | 1 |
203,298,727 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 1 |
102,601,412 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1cncc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | sEH | 1 |
265,393,603 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCCN2CCNC(=O)C2)nc(NCc2cnc3n2CCOC3)n1)N[Dy] | HSA | 1 |
206,151,368 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2cc(F)c(C#N)cc2OC)n1 | sEH | 1 |
225,933,968 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)nc(Nc2c(C)ccnc2Cl)n1 | sEH | 1 |
83,002,544 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1nc2cc(Br)ccn2n1 | COC(C)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3cc(Br)ccn3n2)n1)C1CC1 | sEH | 1 |
72,415,616 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2cncc(F)c2)nc(NCc2ccc(Oc3cccnc3)c(F)c2)n1 | sEH | 1 |
188,268,330 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
193,194,609 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1cc(F)ccc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | BRD4 | 1 |
104,320,954 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.Cl.NCc1nccc2[nH]ccc12 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2cccnc2)nc(NCc2nccc3[nH]ccc23)n1 | HSA | 1 |
18,774,063 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1cc2c(cc1CNc1nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)OCO2 | BRD4 | 1 |
199,163,520 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCC1CCOC1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCCC2CCOC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
191,526,661 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4F)nc(Nc4cc(F)c(F)cc4Br)n3)ccc2[nH]1 | HSA | 1 |
126,349,957 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2nccc(-c3cccnc3)n2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 1 |
59,888,731 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | NCc1nc(-c2ccsc2)no1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2ncc(Cl)nc2Cl)n1 | HSA | 1 |
255,104,076 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CNC(=O)c1ccc(N)cc1F | Cc1ncccc1N | CNC(=O)c1ccc(Nc2nc(Nc3cccnc3C)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1F | BRD4 | 1 |
20,024,677 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccnc(N)c1 | N#Cc1c[nH]nc1N | CCC(C)C(Nc1nc(Nc2cc(C)ccn2)nc(Nc2n[nH]cc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
94,193,605 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
83,443,241 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Nc1ncnc(=O)[nH]1 | O=C1CNC(=O)N1Cc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncnc(=O)[nH]3)n2)cc1 | sEH | 1 |
218,000,103 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCCC(=O)NCc1ccccc1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCCC(=O)NCc3ccccc3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | BRD4 | 1 |
176,521,097 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 1 |
81,806,783 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | COc1ccnc(N)n1 | CCN1C(=O)C[C@H](CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccc(OC)n3)n2)[C@H]1c1ccncc1 | sEH | 1 |
74,175,510 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | CC(C)NC(=O)NCCN.Cl.Cl | CCC(C)(O)CCNc1nc(NCCNC(=O)NC(C)C)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
17,162,901 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1N1CCOCC1 | Nc1nc(F)nc2nc[nH]c12 | CC(C)(C)OCC(Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2nc(F)nc3nc[nH]c23)n1)C(=O)N[Dy] | BRD4 | 1 |
258,568,485 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1cc(N)ccc1O | NCc1nccs1 | Cc1cc(Nc2nc(NCc3nccs3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)ccc1O | BRD4 | 1 |
218,189,131 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ncc(OC)cn3)n2)sc1C | HSA | 1 |
83,730,254 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCC1CC2CC1C1CC21 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CC4CC3C3CC43)nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)CC1 | sEH | 1 |
76,052,754 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])C1(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)CC1 | BRD4 | 1 |
60,501,338 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCC1Cc2ccccc2C1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cccc(Nc2nc(NCC3Cc4ccccc4C3)nc(NCC34CC5CC(CC(C5)C3)C4)n2)c1C(=O)N[Dy] | sEH | 1 |
225,761,569 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | Nc1nc2c(s1)CCCC2 | COc1cc(C)c(Nc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3nc4c(s3)CCCC4)n2)cn1 | HSA | 1 |
168,908,732 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCC1(C2CC2)CCCO1 | CC(C)(CCC#N)CNc1nc(NCC2(C3CC3)CCCO2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 1 |
213,304,375 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1)OC | HSA | 1 |
82,594,055 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(-n4cncn4)cc3)n2)o1 | sEH | 1 |
207,703,631 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cl.NCCS(=O)(=O)Nc1ccccc1 | N#Cc1cc(F)ccc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 1 |
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