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 |
|---|---|---|---|---|---|---|
225,815,713 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | CS(=O)C1(CN)CCC1 | COc1cncc(Nc2nc(NCC3(S(C)=O)CCC3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)n1 | HSA | 0 |
233,698,880 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC1(F)CCCCC1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])C1CCN(c2nc(NCC3(F)CCCCC3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)C1 | sEH | 0 |
6,986,976 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1sc(C)c(CN)c1Br.Cl | CC(O)CCN | C=CCC(Nc1nc(NCCC(C)O)nc(NCc2c(C)sc(C)c2Br)n1)C(=O)N[Dy] | BRD4 | 0 |
136,214,618 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | Cl.Cl.NCc1ncccc1F | CC(C)(C)c1ccc(O)c(Nc2nc(NCc3ncccc3F)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)c1 | sEH | 0 |
286,018,477 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCC2CCOCC23CCCC3)n1 | HSA | 0 |
35,449,676 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.NCCC1CCCC1(F)F | CC(CN)c1nccs1 | COc1ccc(C[C@H](Nc2nc(NCCC3CCCC3(F)F)nc(NCC(C)c3nccs3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
47,795,815 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | N#Cc1nc[nH]c1N | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2[nH]cnc2C#N)n1 | HSA | 0 |
217,736,865 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ncccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2ncnc3[nH]ncc23)n1 | BRD4 | 0 |
105,284,983 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | CC(O)CCN | CC(O)CCNc1nc(Nc2ccc(F)cc2C#N)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | HSA | 0 |
142,841,387 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cl.NCc1ccc[nH]c1=O | CCOc1cc(Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)ccn1 | sEH | 0 |
171,803,579 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | NCC1CCN(c2ccncc2)CC1 | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(NCC2CCN(c3ccncc3)CC2)n1 | sEH | 0 |
126,052,934 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1ncc(Cl)cc1F | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2OCCc3ccccc32)nc(Nc2ncc(Cl)cc2F)n1 | sEH | 0 |
55,172,885 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C)nc(Nc2cccc(F)c2C#N)n1 | sEH | 0 |
218,631,286 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCC2(CO)CC=CC2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)NCc1ccncc1 | HSA | 0 |
73,458,809 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cc[nH]c(=O)c2)n1 | sEH | 0 |
208,673,398 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCC2OCCc3ccsc32)nc(NCC2CC23CCOCC3)n1 | HSA | 0 |
266,655,644 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
228,586,417 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(Nc4ccc(-n5cncn5)cc4)nc(Nc4nc5ncc(CNc6ccc(C(=O)N[Dy])cc6)nc5c(=O)[nH]4)n3)c2n1 | HSA | 0 |
74,166,273 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cc1ccc(S(C)(=O)=O)cc1N | CC1=CCN(CCNc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
244,324,387 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4nccc(OC)n4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)sc2c1 | HSA | 0 |
27,443,385 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(CN)C1CCOC1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC(OC)C4CCOC4)nc(Nc4cc(C(=O)OC)ccc4C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 0 |
35,286,727 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1cnc(Cl)nc1N | Nc1ccc(Cl)nc1Cl | COc1ccc(C[C@H](Nc2nc(Nc3ccc(Cl)nc3Cl)nc(Nc3nc(Cl)ncc3C)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
264,898,727 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | NCC1CCN(c2ccncc2)CC1 | CN1CCN(c2ccc(Nc3nc(NCC4CCN(c5ccncc5)CC4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)cc2F)CC1 | sEH | 0 |
93,170,474 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NCC2CCCOC2)n1 | sEH | 0 |
139,728,725 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Nc1ccc2c(c1)oc1ccccc12 | COc1cccc(F)c1CNc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | sEH | 0 |
164,500,380 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | CS(=O)CCCCN | CS(=O)CCCCNc1nc(Nc2cc(C(=O)N[Dy])ccc2Br)nc(Nc2ncncc2Br)n1 | BRD4 | 0 |
115,782,045 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC(=O)CCN.Cl | Cl.NCC(F)(F)C1CC1 | CS(=O)(=O)NC(=O)CCNc1nc(NCC(F)(F)C2CC2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
22,910,336 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cc1cc(N)cnc1Br | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2cnc(Br)c(C)c2)nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)n1 | sEH | 0 |
186,325,276 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1nc2ccccc2o1 | CC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3nc4ccccc4o3)n2)c(F)c1 | HSA | 0 |
168,740,828 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2ccc3c(c2)OCCCO3)n1 | sEH | 0 |
169,986,039 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)cc1 | BRD4 | 0 |
101,529,335 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Nc1nc2c(s1)COCC2 | COC(CNc1nc(Nc2nc3c(s2)COCC3)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)CC(N)=O | sEH | 0 |
77,890,221 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cc1cc(O)cc(C)c1N | Cc1cc(O)cc(C)c1Nc1nc(NCC(=O)NC2(C#N)CC2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | BRD4 | 0 |
8,020,430 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)cc1Br | Cc1ccc(N)c(Cl)n1 | C=CCC[C@@H](Nc1nc(Nc2ccc(C)c(Br)c2)nc(Nc2ccc(C)nc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
159,718,116 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cl.Cl.NCCNC(=O)c1cnccn1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCCNC(=O)c3cnccn3)nc(NCc3cnoc3C3CC3)n2)c1 | BRD4 | 0 |
188,403,843 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccncn2)n1)c1ccsc1 | BRD4 | 0 |
225,801,684 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cc1sc(N)c(C#N)c1C | COc1cccc(Nc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3sc(C)c(C)c3C#N)n2)c1F | BRD4 | 0 |
211,244,228 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccc3ncoc3c2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | sEH | 0 |
279,455,072 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cl.Cl.NCCN1CCS(=O)CC1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCCN2CCS(=O)CC2)nc(NCC2(F)CCCCC2)n1 | sEH | 0 |
61,716,830 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4ccc(F)c(C#N)c4)nc(N[C@H](CC(=O)N[Dy])c4ccccc4C)n3)sc2c1 | sEH | 0 |
276,797,149 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Nc1ccc(O)cc1C(F)(F)F | CC1(C)OB(c2ccc(Nc3nc(Nc4ccc(O)cc4C(F)(F)F)nc(N4Cc5ccccc5C[C@@H]4CC(=O)N[Dy])n3)cc2)OC1(C)C | HSA | 0 |
67,859,990 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1cc[nH]c(=O)n1 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3cc[nH]c(=O)n3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
294,731,195 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCOC1 | NCc1ccsc1Br | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2ccsc2Br)nc(NCC2CCCOC2)n1)C(=O)N[Dy] | sEH | 0 |
128,543,166 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3nccs3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 0 |
144,912,429 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Nc1[nH]c(=O)ncc1F | C=CCOCCNc1nc(Nc2[nH]c(=O)ncc2F)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
217,756,657 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | NCCC(O)C1CCCC1 | O=C(N[Dy])c1ncccc1Nc1nc(NCCC(O)C2CCCC2)nc(Nc2ccc3[nH]ncc3c2)n1 | HSA | 0 |
206,390 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Nc1ccc(Cl)c(F)c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCC(C)(OC)OC)nc(Nc2ccc(Cl)c(F)c2)n1 | sEH | 0 |
15,648,830 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cc1ccc(O)c(CN)n1.Cl.Cl | CS(=O)(=O)NC1CCCC1CN.Cl | Cc1ccc(O)c(CNc2nc(NCC3CCCC3NS(C)(=O)=O)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
10,948,727 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(CN)Oc1ccc(Cl)cc1 | Nc1cc2cccnc2c2ncccc12 | CC(=O)c1ccc(C[C@H](Nc2nc(NCC(C)Oc3ccc(Cl)cc3)nc(Nc3cc4cccnc4c4ncccc34)n2)C(=O)N[Dy])cc1 | sEH | 0 |
244,549,942 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCc2nc(-c3ccncc3)no2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)Oc1ccc(Cl)cc1 | HSA | 0 |
97,783,446 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCc2cccnc2)n1 | BRD4 | 0 |
22,093,776 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CS(=O)(=O)NC(=O)CCN.Cl | Nc1ccsc1.O=C(O)C(=O)O | CCOc1cc(Nc2nc(NCCC(=O)NS(C)(=O)=O)nc(Nc3ccsc3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
98,952,168 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | BRD4 | 0 |
35,732,307 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1cc(F)cc(F)c1 | Nc1nc(Cl)c2cc[nH]c2n1 | COc1ccc(C[C@H](Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3nc(Cl)c4cc[nH]c4n3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
77,449,716 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | COC(=O)c1cc(OC)c(OC)cc1N | CCC1COCCN1CCNc1nc(Nc2cc(OC)c(OC)cc2C(=O)OC)nc(NC2(C(=O)N[Dy])CCCC2)n1 | BRD4 | 0 |
17,354,700 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncn1 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccncn2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
238,071,895 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCC1CCC2(CCC2)CO1 | Cl.NCc1noc2ccc(F)cc12 | O=C(CC1(CNc2nc(NCc3noc4ccc(F)cc34)nc(NCC3CCC4(CCC4)CO3)n2)CCCCC1)N[Dy] | HSA | 0 |
99,612,426 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCCN2CCNC(=O)C2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | BRD4 | 0 |
146,041,345 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCC(F)(F)C1CC1 | CC(CNc1nc(NCC(F)(F)C2CC2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 0 |
275,765,122 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cc1cccc2oc(CCN)nc12.Cl.Cl | CCSC1CCC1(O)CNc1nc(NCCc2nc3c(C)cccc3o2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | HSA | 0 |
259,474,973 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(=O)c1cc(OC)c(OC)cc1N | Nc1n[nH]c2ncccc12 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2n[nH]c3ncccc23)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | sEH | 0 |
178,709,509 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | NCc1ccccc1CN1CCCC1=O | CC(C)(C)c1ccc(O)c(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
10,314,919 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Cc1ccc(N)c(Cl)n1 | C=CC[C@H](Nc1nc(NCc2cnsc2)nc(Nc2ccc(C)nc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
20,175,771 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCC2(CCC2)CO1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2CCC3(CCC3)CO2)nc(NC(C(=O)N[Dy])C(C)CC)n1 | BRD4 | 0 |
75,607,040 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCc3nc(C)c(C)o3)nc(NC3(C(=O)N[Dy])CC3)n2)c(C)n1 | sEH | 0 |
151,521,281 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | CC1(C)CC(CCN)C(=O)N1.Cl | CCC#CCNc1nc(NCCC2CC(C)(C)NC2=O)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
156,417,271 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)[nH]c1=O | HSA | 0 |
270,891,478 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | N#Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)ccc1Cl | HSA | 0 |
135,101,878 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | NCCC(O)C1CCCC1 | C=C1CCC(CNc2nc(NCCC(O)C3CCCC3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)CC1 | HSA | 0 |
177,324,290 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | CC(O)CCN | CC(O)CCNc1nc(NCc2cccs2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 0 |
4,727,731 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)cnc1Br | Cc1nc(CCN)sc1C | C#CC[C@H](Nc1nc(NCCc2nc(C)c(C)s2)nc(Nc2cnc(Br)c(C)c2)n1)C(=O)N[Dy] | HSA | 0 |
169,481,858 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCCNC(=O)c2ccno2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
28,135,987 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(Cl)nc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(Cl)nc3Cl)nc(Nc3n[nH]cc3C(=O)OC)n2)c1 | HSA | 0 |
93,696,229 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cc1nnc(N)s1 | C=C(C)COCCNc1nc(Nc2nnc(C)s2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | HSA | 0 |
159,049,837 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cl.Cl.NCCn1cccnc1=O | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCCn2cccnc2=O)nc(Nc2ncco2)n1 | HSA | 0 |
139,550,232 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Nc1cc(F)cc(F)c1 | CCN1CCN(Cc2ccc(Nc3nc(Nc4cc(F)cc(F)c4)nc(Nc4c(C(=O)O)cccc4C(=O)N[Dy])n3)nc2)CC1 | BRD4 | 0 |
254,306,694 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCC(=O)Nc3nccs3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
211,827,891 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.Nc1ccc(O)cc1Cl | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2ccc(O)cc2Cl)n1 | BRD4 | 0 |
56,252,186 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1ccc2cc(N)ccc21 | Nc1cc(N2CCCC2)ccn1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3ccc4c(ccn4C)c3)nc(Nc3cc(N4CCCC4)ccn3)n2)cc1 | sEH | 0 |
51,259,764 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(CN)Oc1ccc(Cl)cc1 | Cl.NCc1cc(Br)no1 | Cc1cc(C)c(Nc2nc(NCc3cc(Br)no3)nc(NCC(C)Oc3ccc(Cl)cc3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
103,926,699 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Nc1cncnc1 | Cc1csc(Nc2nc(Nc3cncnc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
289,096,385 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cl.NCc1cc(Br)no1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2cc(Br)no2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
34,598,713 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | CC(CN)Sc1ccccc1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(NCC(C)Sc3ccccc3)n2)c1 | HSA | 0 |
135,855,910 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCCC2CSC2)nc(NCC2CS(=O)(=O)c3ccccc32)n1 | HSA | 0 |
194,776,442 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)cc1CN1CCOCC1 | sEH | 0 |
14,516,534 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cc1cc(F)ccc1N | Cl.NCc1nnc2ncccn12 | Cc1cc(F)ccc1Nc1nc(NCc2nnc3ncccn23)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | sEH | 0 |
278,901,463 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1noc2ccc(F)cc12 | NCCC(O)C1CCCC1 | O=C(Cc1ccc(Nc2nc(NCCC(O)C3CCCC3)nc(Nc3noc4ccc(F)cc34)n2)cc1)N[Dy] | HSA | 0 |
257,881,444 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCCC1OCCc2ccccc21 | Cl.NCCC1CC1 | O=C(C[C@@H](Nc1nc(NCCC2CC2)nc(NCCC2OCCc3ccccc32)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 0 |
254,270,671 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Nc1ccc2c(c1)CC(=O)N2 | Cc1cnc(Cl)nc1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
30,008,324 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Nc1nccnc1Br | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCCCF)nc(Nc2nccnc2Br)n1 | sEH | 0 |
13,010,960 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n1 | sEH | 0 |
136,880,903 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(F)cc2C#N)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | sEH | 0 |
178,263,098 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(Nc3ccc(O)cc3Cl)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n1)CC2 | sEH | 0 |
177,971,959 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cl.Cl.NCC(O)c1ccncc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCC(O)c4ccncc4)nc(Nc4cc([N+](=O)[O-])ccc4C(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
71,275,877 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Cl.N=C(N)CCCN | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(NC(=N)CCCN)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1)N1CCCC1 | sEH | 0 |
123,329,374 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | NCc1cccnc1OC(F)F | COC[C@H](CNc1nc(NCc2cccnc2OC(F)F)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)OC | HSA | 0 |
104,689,128 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Nc1ccc2c(c1)CNC2=O | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
149,494,117 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3cnc(OC)cc3C)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n1)OC(C)C2 | HSA | 0 |
81,102,887 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cccnc1=O | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCCn3cccnc3=O)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c(C)c1Cl | sEH | 0 |
76,839,011 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(NC3(C(=O)N[Dy])CCC3)n2)c(Br)cn1 | sEH | 0 |
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