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 |
|---|---|---|---|---|---|---|
82,579,655 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)ccn3)n2)ccc1Cl | sEH | 1 |
82,326,506 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NCCOCC(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,417,165 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,158,596 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1ccc(N2CCOCC2=O)cc1 | Cc1sc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)c1Br | sEH | 1 |
74,155,086 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | Nc1nccc(=O)[nH]1 | CC1(C)CC(CNc2nc(Nc3nccc(=O)[nH]3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)C(C)(C)O1 | BRD4 | 1 |
232,813,613 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N3CCCC3C(=O)N[Dy])n2)sc1Br | sEH | 1 |
259,747,024 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCc4nc5c(n4Cc4nccn4C)CCCC5)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)ccc2[nH]1 | HSA | 1 |
45,126,559 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(=O)NCCN4CCOCC4)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
13,296,909 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCOCCCN | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COCOCCCNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
117,329,687 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCC3CSC3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)nn1 | sEH | 1 |
81,829,604 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | NCc1cnc(-c2ccccc2)s1 | CCON(C)C(=O)CNc1nc(NCc2cnc(-c3ccccc3)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,217,306 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(NCc3cnsc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C(=O)N1 | sEH | 1 |
209,049,387 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 1 |
272,989,040 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)n1 | sEH | 1 |
168,158,685 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3c(C)cc(O)cc3C)n2)cc1 | BRD4 | 1 |
82,622,936 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)cn2)n1 | sEH | 1 |
82,062,386 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cl.NCC1CCC2(CCC2)CO1 | Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCC3(CCC3)CO2)n1 | sEH | 1 |
285,275,251 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2nc(=O)[nH]cc2Br)n1 | HSA | 1 |
256,274,223 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1cc(N)cc(OC)c1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | COc1cc(Nc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cc(OC)c1 | BRD4 | 1 |
82,923,458 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CC1(C)CC(CN)C(C)(C)O1 | CCS(=O)(=O)N1CC(CNc2nc(NCC3CC(C)(C)OC3(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
250,843,965 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1nc2ccccc2s1 | COc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1OC | BRD4 | 1 |
18,307,500 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NC1COC1 | CC(C)CC(Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC2COC2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,982,940 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1nc2cc(Br)ccn2n1 | COc1ccc(O)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4cc(Br)ccn4n3)n2)c1 | sEH | 1 |
31,380,918 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cnn(Cc2ccccc2)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cn1 | BRD4 | 1 |
90,081,893 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
52,340,926 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | N#Cc1c[nH]nc1N | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2n[nH]cc2C#N)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | HSA | 1 |
129,182,458 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCn4cnc5sccc5c4=O)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)ccc2[nH]1 | HSA | 1 |
83,461,793 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCc3nc4ccccc4o3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
167,176,643 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1ccc(Cn2ccnc2)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c1 | sEH | 1 |
83,602,913 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(CCNc1nc(NCc2ccc3[nH]ccc3c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)N1CCN(c2ccccn2)CC1 | sEH | 1 |
86,913,234 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
81,987,428 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.Cl.NCc1ncc[nH]1 | COc1cccc(F)c1CNc1nc(NCc2ncc[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
44,242,645 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nc5ccccc5c(=O)[nH]4)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc4ccccc4)n3)ccc2[nH]1 | HSA | 1 |
83,598,284 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCc3cc(=O)c(O)co3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
109,654,623 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccccc3C#N)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
256,902,096 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2cnccc2c1 | O=C(C[C@@H](Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 1 |
101,647,294 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.Cn1cncc1CN | Cc1c(Br)cncc1CNc1nc(NCc2cncn2C)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 1 |
241,278,116 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cncc(F)c3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)sc1C | sEH | 1 |
259,799,324 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCc4cncc(F)c4)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)cn2)CC1 | sEH | 1 |
221,816,429 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3cnccc3C(=O)N[Dy])n2)n1 | sEH | 1 |
272,898,417 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1nc(-c2ccsc2)no1 | Cn1cc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)ccc1=O | BRD4 | 1 |
83,048,933 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cl.Cl.NCC(O)c1ccncc1 | COc1cc2c(cc1CNc1nc(NCC(O)c3ccncc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n1)OCO2 | sEH | 1 |
13,123,047 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CCN)S(C)=O | NCCOc1cccnc1 | CC(CCNc1nc(NCCOc2cccnc2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
83,601,482 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Nc1ncc(Cl)c(Cl)n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cc(F)cc(F)c3)nc(Nc3ncc(Cl)c(Cl)n3)n2)CC1 | sEH | 1 |
83,868,218 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1cncc(Cl)n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cncc(Cl)n3)nc(Nc3ncccc3F)n2)CC1 | sEH | 1 |
126,281,224 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cc1ccncc1N | Cc1ccncc1Nc1nc(Nc2cccc3ocnc23)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 1 |
83,119,790 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCCNC(=O)c1ccccc1F | CSc1ccc(CNc2nc(NCCNC(=O)c3ccccc3F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
17,658,252 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccccc1CN | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3ccccc3COC)nc(NC(CC(C)C)C(=O)N[Dy])n2)[nH]n1 | BRD4 | 1 |
83,796,389 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccnc2F)n1 | sEH | 1 |
177,580,178 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3nncs3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c1 | sEH | 1 |
214,049,240 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccon1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2ccon2)n1 | sEH | 1 |
82,498,799 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1nc(Cl)ncc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3nc(Cl)ncc3Cl)n2)CC1 | sEH | 1 |
148,230,283 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCC(C)O)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)s1 | HSA | 1 |
265,616,379 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(Br)cn2ccnc12 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2nc(Br)cn3ccnc23)n1)N[Dy] | BRD4 | 1 |
82,444,367 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3cc(-c4ccccc4)[nH]n3)n2)CC1 | sEH | 1 |
12,491,884 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCc3cncc(F)c3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
121,953,779 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(Nc2nc(-c3ccc(F)cc3)cs2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
55,129,966 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1ccc2[nH]ccc2c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
156,670,000 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
169,318,698 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
165,025,880 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3ncc[nH]3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | sEH | 1 |
168,747,179 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc4cnccc4c3)n2)c1 | sEH | 1 |
17,594,574 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)C(O)CN.Cl | Cn1ncc2cc(N)ccc21 | CNC(=O)C(O)CNc1nc(Nc2ccc3c(cnn3C)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
81,707,159 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Cl.NCC(=O)NC1CCC1 | C#CCOc1ccc(CNc2nc(NCC(=O)NC3CCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
92,944,027 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4c(C)cc(C)cc4[N+](=O)[O-])nc(N[C@@H](Cc4ccc(Br)cc4)C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
52,080,864 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1cc(C)c(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
30,440,842 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | NCc1nccs1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2nccs2)nc(Nc2cncnc2)n1 | HSA | 1 |
261,144,105 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCCC1CSC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCC2CSC2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
82,478,318 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1nc(C2CC2)cs1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3SCCS3)nc(Nc3nc(C4CC4)cs3)n2)CC1 | sEH | 1 |
81,775,595 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)CC(CCNc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C(=O)N1 | sEH | 1 |
127,555,503 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Cn1cc(N)ccc1=O | CCC(CC)(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1)OC | BRD4 | 1 |
82,761,914 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Cn1ccc2cc(N)ccc21 | Cn1ccc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ncc(Cl)cc4F)n3)ccc21 | sEH | 1 |
82,796,966 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1cc(F)ccn1 | C#CCOc1cccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(F)ccn3)n2)c1 | sEH | 1 |
82,502,114 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCc4c(Br)cncc4Br)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc21 | sEH | 1 |
55,878,316 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CS(=O)(=O)c1cccc(N)c1 | Nc1nc(Cl)c2cn[nH]c2n1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(Nc3nc(Cl)c4cn[nH]c4n3)n2)cc1 | HSA | 1 |
82,937,288 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | N#Cc1cccc(N)n1 | CN(C)c1ncccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc(C#N)n2)n1 | sEH | 1 |
57,184,620 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccccc2s1 | Cc1ccc(C[C@H](Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3nc4ccccc4s3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
140,706,231 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | BRD4 | 1 |
83,531,192 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]n1 | sEH | 1 |
162,442,499 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1scc(C)c1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2c(C)csc2C(=O)OC)n1 | sEH | 1 |
73,505,228 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | sEH | 1 |
207,473,425 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1nccc2[nH]ccc12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCC=Cc4cccnc4)nc(NCc4nccc5[nH]ccc45)n3)c2O)c1 | HSA | 1 |
82,728,881 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])C1CCC(CNc2nc(Nc3cnc(Cl)nc3)nc(Nc3nc(=O)[nH]cc3Br)n2)CC1 | sEH | 1 |
192,000,856 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)ccn1 | HSA | 1 |
82,386,320 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3ccc(O)cc3Cl)n2)CC1 | sEH | 1 |
83,168,294 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CSc1ccc(CN)cc1C#N.Cl | CSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C)c(Cl)cn3)n2)cc1C#N | sEH | 1 |
286,281,676 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2c3c(cc4c2CCC4)CCC3)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
74,439,867 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cl.Cl.NCC(O)c1ccncc1 | Cc1cc(F)ccc1Nc1nc(NCC(O)c2ccncc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
284,617,071 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | CC(O)(CN)c1ccsc1 | COc1ccc(Nc2nc(NCC(C)(O)c3ccsc3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
74,872,654 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCc2coc3ccccc23)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
247,778,890 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCCn1cnc2sccc2c1=O | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCC=Cc2cccnc2)nc(NCCn2cnc3sccc3c2=O)n1)N[Dy] | HSA | 1 |
209,875,915 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3ccnn3C)nc(Nc3cccc(C(=O)N[Dy])c3)n2)[nH]n1 | HSA | 1 |
88,771,161 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | N#Cc1ccc2nc(N)sc2c1 | Cn1cc(Nc2nc(Nc3nc4ccc(C#N)cc4s3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,502,680 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)n1 | sEH | 1 |
18,270,138 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1c2c(cc3c1CCC3)CCC2 | Cc1ncccc1N | Cc1ncccc1Nc1nc(Nc2c3c(cc4c2CCC4)CCC3)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
81,819,242 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | NCC1(C2CC2)CCCO1 | CCOC(=O)c1cncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(C3CC3)CCCO2)n1 | sEH | 1 |
18,177,981 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC12CC=CC(C1)OC2 | Cl.Cn1cc(N)ccc1=O | CC(C)CC(Nc1nc(NCC23CC=CC(C2)OC3)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
154,515,241 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
186,970,922 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)c1 | sEH | 1 |
95,335,159 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC45CC6CC(CC(C6)C4)C5)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
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