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 |
|---|---|---|---|---|---|---|
211,389,409 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | NCC1(CO)CC=CC1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCC3(CO)CC=CC3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c1 | HSA | 0 |
190,704,148 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Nc1nnn[nH]1 | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2nnn[nH]2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
279,122,377 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | NCc1cnns1 | COC1(OC)CC(CNc2nc(NCc3cnns3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)C1 | HSA | 0 |
14,987,123 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCc1cccnc1 | Cl.NCC1CC2(C1)CC2(F)F | CC(C)(C)OC(=O)N1CCN(c2nc(NCc3cccnc3)nc(NCC3CC4(C3)CC4(F)F)n2)C1C(=O)N[Dy] | sEH | 0 |
49,637,067 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 | BRD4 | 0 |
173,795,707 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCC3CCCC4(CCC4)C3O)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)CC1=O | HSA | 0 |
113,209,484 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])[C@@H](Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2ccccc2-c2nnn[nH]2)n1)C1CCCC1 | sEH | 0 |
235,634,183 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | sEH | 0 |
18,121,605 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1ccnc1N | Nc1ncc([N+](=O)[O-])cn1 | CC(C)CC(Nc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(Nc2nccn2C)n1)C(=O)N[Dy] | BRD4 | 0 |
83,757,374 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3cc(O)ccn3)n2)CC1 | sEH | 0 |
287,377,587 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2cc(Br)ccc2CO)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
276,096,974 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCC3(N4CCOCC4)CCOCC3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)nc1C(C)C | sEH | 0 |
230,121,783 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | NCc1cnc(-c2ccccc2)o1 | COc1cc(CNc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 0 |
176,317,953 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(Nc3ccc(F)cc3Cl)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
53,877,805 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cl.Nc1ccc(O)cc1Cl | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ccc(O)cc3Cl)n2)c1C | HSA | 0 |
47,161,504 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | NCc1cn2cccc(F)c2n1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cn3cccc(F)c3n2)nc(NCC2(S(C)=O)CCC2)n1 | HSA | 0 |
211,172,978 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1)c1ccco1 | sEH | 0 |
40,211,917 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cccc2cnccc12 | CC(C)(C#N)c1ccc(N)cc1 | COc1cccc(Nc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(Nc3cccc4cnccc34)n2)c1C(=O)N[Dy] | HSA | 0 |
163,406,507 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cl.NCCOCC(F)F | O=C(O)c1cc(Nc2nc(NCCOCC(F)F)nc(Nc3nccnc3Cl)n2)cc(C(=O)N[Dy])c1 | sEH | 0 |
293,150,343 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCCN3CC=C(C)CC3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
109,429,303 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)nc2c1CCCC2 | HSA | 0 |
193,960,405 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Nc1cc(Br)cn2ccnc12 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3cc(Br)cn4ccnc34)n2)CC1 | HSA | 0 |
165,436,597 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cl.Cn1c(CN)n[nH]c1=O | Cn1c(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)n[nH]c1=O | HSA | 0 |
146,991,981 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(Nc3ccnc(Cl)c3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
199,354,468 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2nccc3cccnc23)n1 | HSA | 0 |
156,536,730 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | CS(=O)(=O)NC(=O)CCN.Cl | CS(=O)(=O)NC(=O)CCNc1nc(NCC2(OCCO)CCC2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
124,479,976 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1cc2cccnc2c2ncccc12 | COc1ccccc1OCCCCNc1nc(Nc2cc3cccnc3c3ncccc23)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
237,567,088 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CC(CN)c1c(Cl)cccc1Cl | Nc1cncnc1 | CC(CNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2cncnc2)n1)c1c(Cl)cccc1Cl | HSA | 0 |
13,344,640 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cn1 | Nc1n[nH]c2ncccc12 | COc1ccc(Nc2nc(Nc3n[nH]c4ncccc34)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cn1 | HSA | 0 |
202,830,214 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | COc1ccc(Cl)c(N)c1.Cl | COC(=O)c1ccc(Nc2nc(Nc3cc(OC)ccc3Cl)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)cc1OC | HSA | 0 |
111,355,420 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1ccc(Cl)cc1F | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc(Cl)cc2F)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 0 |
138,123,293 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1 | sEH | 0 |
186,939,112 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)sc1C | HSA | 0 |
247,850,340 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1ccc2nccnc2c1Br | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCC(=O)NC2CCC2)nc(Nc2ccc3nccnc3c2Br)n1)N[Dy] | BRD4 | 0 |
231,100,406 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | CCSCCNc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | sEH | 0 |
119,665,108 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2ccc3ccccc3n2)nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)n1 | HSA | 0 |
294,058,126 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
161,184,097 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(Nc4nc(-c5cccc([N+](=O)[O-])c5)cs4)nc(Nc4cc(Br)ccc4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
144,630,420 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4cccnc4)nc(Nc4c(Cl)c(Cl)nc(C(=O)N[Dy])c4Cl)n3)ccc2O1 | BRD4 | 0 |
289,767,634 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2ncc(Cl)cc2F)n1 | HSA | 0 |
73,569,389 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCC2CCOC3(CCOCC3)C2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
181,617,975 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCCC4CSC4)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
105,508,430 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1)C(=O)N1CCCC1 | sEH | 0 |
42,478,443 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nccs1 | Nc1cccc(OCc2ccccc2)c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(Nc3nccs3)n2)c1 | BRD4 | 0 |
189,652,478 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1nccc(Cl)n1 | CC1=CCN(CCNc2nc(Nc3nccc(Cl)n3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)CC1 | sEH | 0 |
130,722,522 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3nccs3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 0 |
8,091,447 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cl.NCC(F)(F)C(N)=O | C=CCC[C@@H](Nc1nc(NCC2CCN(C(N)=O)C2)nc(NCC(F)(F)C(N)=O)n1)C(=O)N[Dy] | BRD4 | 0 |
87,988,027 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2c(F)cccc2F)n1 | HSA | 0 |
144,421,280 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NCCNC(=O)c3ccno3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)n(-c2ccccc2)n1 | sEH | 0 |
119,653,730 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | sEH | 0 |
137,490,352 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COCC1(CNc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)CCCCC1 | HSA | 0 |
259,926,976 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | HSA | 0 |
152,527,801 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | N#Cc1c[nH]nc1N | C#Cc1cccc(Nc2nc(Nc3n[nH]cc3C#N)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c1 | HSA | 0 |
135,261,315 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CCSCCN.Cl | CCSCCNc1nc(Nc2cc(F)c(F)cc2C(=O)OC)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
53,333,478 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cl.Cl.NCc1cn[nH]c1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cn[nH]c2)nc(Nc2nc(C3CC3)cs2)n1 | BRD4 | 0 |
124,648,455 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2sc(C)c(C)c2C#N)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
209,527,011 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cl.NCCOc1ccc(F)c(F)c1 | Cc1cc(C)c(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
252,274,040 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCCN4CCCS4(=O)=O)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(F)c4)n3)cn2)CC1 | sEH | 0 |
12,205,853 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCCNC(=O)CN.Cl | COC(=O)c1cncc(N)c1 | COCCNC(=O)CNc1nc(Nc2cncc(C(=O)OC)c2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
98,640,900 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCCCCF)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1 | BRD4 | 0 |
158,692,936 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | NCc1nccs1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NC/C=C/Br)nc(NCc2nccs2)n1 | HSA | 0 |
121,599,936 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | NCC1(CO)CC=CC1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2noc(C3CCOCC3)n2)nc(NCC2(CO)CC=CC2)n1 | BRD4 | 0 |
223,712,379 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1cc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)n(-c2ccccc2)n1 | BRD4 | 0 |
81,259,764 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])C1(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(NCc3cc4c(s3)CCSC4)n2)CCc2ccccc21 | BRD4 | 0 |
96,760,951 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c1 | HSA | 0 |
202,722,232 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | NCC1(Cc2ccccc2)CC1 | CC1(F)CCN(CCNc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)C1 | HSA | 0 |
252,499,869 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Cl.NCc1ncon1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2ccncn2)nc(NCc2ncon2)n1)N[Dy] | BRD4 | 0 |
173,826,887 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)n(-c2ccccc2)n1 | sEH | 0 |
32,923,608 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | COc1cc(C)c(N)cn1 | Nc1nc2c(s1)COCC2 | COc1cc(C)c(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
193,672,290 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3ccncn3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)nc1C | BRD4 | 0 |
182,336,465 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(C)c(Br)c3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)c1 | sEH | 0 |
112,300,569 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1cc[nH]c(=O)n1 | CCC(C)(O)CCNc1nc(Nc2cc[nH]c(=O)n2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 0 |
164,610,558 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | BRD4 | 0 |
256,507,573 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(C[C@@H](Nc1nc(NCCn2cc(C3CC3)nn2)nc(NCc2ccc(NC(=O)c3ccco3)cc2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | HSA | 0 |
89,107,107 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 0 |
272,805,956 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3cccnc3C)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | sEH | 0 |
62,342,733 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COc1cc(CN)c(Br)cn1 | Nc1ccc(Cl)c(F)c1 | COc1cc(CNc2nc(Nc3ccc(Cl)c(F)c3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 0 |
206,323,062 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ccc(Cl)cc1F | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3ccc(Cl)cc3F)n2)c1C | BRD4 | 0 |
7,683,752 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1nc[nH]n1 | C=CCC[C@@H](Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(Nc2nc[nH]n2)n1)C(=O)N[Dy] | sEH | 0 |
247,108,267 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc(OC)c1 | HSA | 0 |
187,118,746 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)C1=O | HSA | 0 |
7,716,904 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(C)(O)CCN | NCc1cnc(-c2ccccc2)o1 | C=CCC[C@@H](Nc1nc(NCCC(C)(O)CC)nc(NCc2cnc(-c3ccccc3)o2)n1)C(=O)N[Dy] | HSA | 0 |
201,357,032 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1cccc(N2CCOCC2)c1 | O=C1NC(Cc2ccc(Nc3nc(Nc4cccc(N5CCOCC5)c4)nc(Nc4ccc(F)c(C(=O)N[Dy])c4F)n3)cc2)CO1 | sEH | 0 |
2,462,794 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(N)c1F | Nc1ncnc2[nH]cnc12 | C#CC[C@@](C)(Nc1nc(Nc2cccc(OC)c2F)nc(Nc2ncnc3[nH]cnc23)n1)C(=O)N[Dy] | HSA | 0 |
121,511,455 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCCC2CC3(CCC3)CO2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 0 |
183,805,880 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)c1 | sEH | 0 |
104,820,833 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | N#Cc1nc[nH]c1N | COc1c(F)cccc1Nc1nc(Nc2[nH]cnc2C#N)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | sEH | 0 |
246,850,907 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NC[C@@H]4CCCO4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
50,863,196 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | NCc1ccc(Oc2cccnc2)c(F)c1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCC23CC=CC(C2)OC3)n1 | sEH | 0 |
177,160,092 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
262,159,586 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | NC[C@@H]1CCC(=O)N1 | Cn1ccnc1Nc1nc(NC[C@@H]2CCC(=O)N2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | sEH | 0 |
247,466,007 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Nc1c(F)cccc1F | CN1CCN(Cc2ccccc2Nc2nc(Nc3c(F)cccc3F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)CC1 | BRD4 | 0 |
284,931,856 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1cc(N)ccc1Cl | Cc1cc(Nc2nc(NCC3Cc4ccccc4C3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
196,952,856 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(Br)ccc2CO)n1 | BRD4 | 0 |
208,479,562 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Nc1nc2c(s1)COCC2 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4nc5c(s4)COCC5)nc(Nc4cccc(Br)c4C(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
204,017,488 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | N#Cc1cnn(-c2ccccc2)c1N | COc1ccccc1-c1nnc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)s1 | HSA | 0 |
249,734,056 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(Nc3ccc(F)cc3OC)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c(Cl)c1 | HSA | 0 |
208,916,811 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2cccnc2)nc(NCc2ccsc2C(F)(F)F)n1 | BRD4 | 0 |
199,103,387 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
145,080,615 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | COC(=O)c1ccc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
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