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 |
|---|---|---|---|---|---|---|
289,189,103 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCCNC(=O)c2cnccn2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
187,557,924 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cl.NCC1CCC2(CCC2)CO1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC4CCC5(CCC5)CO4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)cc2)ccn1 | BRD4 | 0 |
247,271,078 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Nc1cnc(Cl)cc1Cl | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cnc(Cl)cc2Cl)nc(Nc2ncc(Cl)cc2Cl)n1)N[Dy] | sEH | 0 |
70,490,122 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCC(=O)NC1CCCC1 | Nc1nc(C2CC2)cs1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC(=O)NC3CCCC3)nc(Nc3nc(C4CC4)cs3)n2)c1 | HSA | 0 |
151,532,768 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Nc1ncnc2[nH]cnc12 | CCN1C(=O)C[C@H](CNc2nc(Nc3c(F)cccc3C(=O)N[Dy])nc(Nc3ncnc4[nH]cnc34)n2)[C@H]1c1ccncc1 | sEH | 0 |
49,896,629 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
166,606,807 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3ccnc(Cl)n3)n2)c1 | HSA | 0 |
173,466,550 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | CN(C)C(CN)c1ccco1 | COc1cc(C)c(Nc2nc(NCC(c3ccco3)N(C)C)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
285,086,096 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC4(CO)CC=CC4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc2O1 | sEH | 0 |
177,239,075 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1cc[nH]c(=O)n1 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCC2(O)CCSC2)nc(Nc2cc[nH]c(=O)n2)n1 | sEH | 0 |
184,297,406 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Nc1cc(-c2cccc(Br)c2)no1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)c1 | sEH | 0 |
77,543,717 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1ccc(CN)c(OC2CCOC2)c1 | COC(=O)c1cccc(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(NC3(C(=O)N[Dy])CCCC3)n2)n1 | sEH | 0 |
140,526,207 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(Nc3nccnc3Cl)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)nn1 | BRD4 | 0 |
112,159,473 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])[C@@H](Nc1nc(Nc2nc(C3CC3)cs2)nc(Nc2[nH]c(=O)ncc2F)n1)C1CC1 | BRD4 | 0 |
249,835,830 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1ncc(-c2ccccc2)s1 | Cc1cc(C)nc(Nc2nc(Nc3ncc(-c4ccccc4)s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | BRD4 | 0 |
223,502,203 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Cl.Cl.Cn1cncc1CN | CN1CCN(c2ccc(Nc3nc(NCc4cncn4C)nc(Nc4nc(C(F)(F)F)c(C(=O)N[Dy])s4)n3)cc2F)CC1 | HSA | 0 |
197,058,291 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(Nc2ccc3c(c2)C(O)CCC3)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
159,049,298 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2nc3ccccc3[nH]2)nc(Nc2nccnc2Cl)n1 | sEH | 0 |
4,290,168 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Nc1ccsc1.O=C(O)C(=O)O | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ccsc2)nc(Nc2cnc(Cl)cn2)n1 | BRD4 | 0 |
276,711,901 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3nccnc3Cl)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)ccc1F | HSA | 0 |
21,261,280 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC12CCOCC2 | COC(=O)c1cnccc1N | CCCCC(Nc1nc(NCC2CC23CCOCC3)nc(Nc2ccncc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 0 |
257,355,645 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1cc(CN)c(Br)cn1 | Cl.NCCNC(=O)c1ccccc1F | COc1cc(CNc2nc(NCCNC(=O)c3ccccc3F)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c(Br)cn1 | BRD4 | 0 |
222,831,284 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Nc1cc[nH]c(=O)c1 | O=C1CC(CNc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)CN1 | sEH | 0 |
139,934,296 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)cc1Br | HSA | 0 |
175,001,793 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Nc1ccc2c(c1)CNC2=O | Cn1cc(C2(CNc3nc(Nc4ccc5c(c4)CNC5=O)nc(Nc4cc(F)cc(F)c4C(=O)N[Dy])n3)CCCO2)cn1 | BRD4 | 0 |
52,094,691 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Br)c(F)n1 | Nc1nc2c(s1)COCC2 | Cc1cc(C)c(Nc2nc(Nc3ccc(Br)c(F)n3)nc(Nc3nc4c(s3)COCC4)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
71,392,755 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1nccnc1Cl | O=C(CC[C@H](Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2nccnc2Cl)n1)C(=O)N[Dy])OC1CCCCC1 | BRD4 | 0 |
138,340,783 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cl.NCC1CCCOC1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCC2CCCOC2)nc(Nc2ncccc2CO)n1 | HSA | 0 |
86,168,764 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | N#Cc1cncnc1N | CCOC(=O)c1cnc(Nc2nc(Nc3ncncc3C#N)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cn1 | HSA | 0 |
96,274,538 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | NCc1noc2c1COCC2 | Cc1cccc2oc(CCNc3nc(NCc4noc5c4COCC5)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)nc12 | sEH | 0 |
65,761,664 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccc(N)c(CO)c1 | Nc1nc2cccc(Br)n2n1 | Cc1ccc(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c(CO)c1 | sEH | 0 |
219,674,190 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cn1ccc2cc(Nc3nc(NCc4nc5c(F)c(F)ccc5[nH]4)nc(Nc4cnc(Cl)cc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
235,602,148 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cc1ccc(Cl)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3cc(C)ccc3Cl)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)c1 | HSA | 0 |
210,432,599 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cl.Nc1cc(O)ccn1 | CN1CCO[C@@H](CNc2nc(Nc3cc(O)ccn3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)[C@@H]1c1cnn(C)c1 | sEH | 0 |
101,298,473 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(Nc3ncccc3CO)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
49,232,667 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1nc2ccccc2s1 | COC(C)(CNc1nc(Nc2nc3ccccc3s2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1)C1CC1 | BRD4 | 0 |
61,804,633 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | HSA | 0 |
88,459,346 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | CC(C)(C)c1nnc(CN)s1.Cl | COCC1(CNc2nc(NCc3nnc(C(C)(C)C)s3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)CCCCC1 | sEH | 0 |
123,764,973 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1cnccn1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2cocn2)nc(Nc2cnccn2)n1 | BRD4 | 0 |
100,455,903 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | COCc1ccccc1CNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
148,893,634 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | NCc1cn(C(F)F)c2ccccc12 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(NCC(O)COc2ccccc2Br)n1 | HSA | 0 |
72,537,138 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Nc1ccnc(Cl)c1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCn2cnc3sccc3c2=O)nc(Nc2ccnc(Cl)c2)n1 | BRD4 | 0 |
117,531,414 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2ccc3nccn3c2)n1 | BRD4 | 0 |
213,813,483 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ccc(O)c(Nc2nc(Nc3cnc(OC)c(C(F)(F)F)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
34,122,948 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cccc2oc(CCN)nc12.Cl.Cl | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)n2)c1 | BRD4 | 0 |
87,216,426 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CC(O)CCNc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
276,171,752 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCc3ccc(C#N)cn3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)c(Cl)c1 | sEH | 0 |
290,373,985 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
247,713,709 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3nc(-c4ccccc4C)cs3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)sc1Br | HSA | 0 |
265,945,636 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1cccc(OCc2ccccc2)c1 | CCOC(CNc1nc(Nc2cccc(OCc3ccccc3)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)CN(C)C | HSA | 0 |
290,069,536 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CC(C)(CN)CCC#N | COc1ccc(Nc2nc(NCC(C)(C)CCC#N)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | HSA | 0 |
47,132,427 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COc1ccccc1OCCCCNc1nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | BRD4 | 0 |
66,759,005 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1nc(Cl)ncc1N | Nc1c2ccccc2nc2ccccc12 | COc1nc(Cl)ncc1Nc1nc(Nc2c3ccccc3nc3ccccc23)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 0 |
30,083,678 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CN1CCN(Cc2cccc(N)c2)CC1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2cccc(CN3CCN(C)CC3)c2)n1 | sEH | 0 |
229,541,212 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
266,681,129 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc(Cl)c(O)c(Cl)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)n2)cc1 | sEH | 0 |
273,245,262 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1cc2c(s1)CCSC2 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cc3cccnc3c3ncccc23)n1)N[Dy] | BRD4 | 0 |
152,541,110 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1ncc(Cl)cc1Cl | C=CCSCCNc1nc(Nc2ncc(Cl)cc2Cl)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | sEH | 0 |
52,904,841 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
86,650,847 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | NCCc1ccncc1F | O=C(N[Dy])[C@H](Nc1nc(NCCc2ccncc2F)nc(NCCC2CCCC2(F)F)n1)C1CCCCC1 | sEH | 0 |
188,375,517 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cccc(OC(F)F)c3)n2)CCOCC1 | BRD4 | 0 |
223,577,915 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cc1nc(CCN)sc1C | COc1c(F)cccc1Nc1nc(NCCc2nc(C)c(C)s2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | sEH | 0 |
137,192,760 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(Nc2ccncn2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1)C1CCOCC1 | BRD4 | 0 |
242,449,503 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | NCC1CCC2CC2C1 | O=C(COc1cccc(-c2csc(Nc3nc(NCCC4CN(c5ncnc6[nH]ncc56)c5ccccc54)nc(NCC4CCC5CC5C4)n3)n2)c1)N[Dy] | BRD4 | 0 |
220,701,911 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])c1cncc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)n1 | sEH | 0 |
95,307,944 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cn1cc(CNc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c(=O)[nH]c1=O | sEH | 0 |
62,663,919 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
262,834,331 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cl.NCC(F)(F)C1CC1 | COc1ccc(OC)c(Nc2nc(NCC(F)(F)C3CC3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)c1 | sEH | 0 |
234,264,821 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(N3CC(C(=O)N[Dy])C3)n2)nc1 | sEH | 0 |
74,794,935 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1cccc2[nH]ccc12 | N#Cc1ccc(Nc2nc(Nc3cccc4[nH]ccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
30,524,590 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CC(=O)Nc1cccc(N)n1 | Nc1cccc(N2CCOCC2)c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(Nc3cccc(NC(C)=O)n3)n2)cn1 | HSA | 0 |
47,479,969 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1c(N)cccc1Br | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NC[C@@H]2CCCO2)nc(Nc2cccc(Br)c2C)n1 | HSA | 0 |
253,553,347 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCCC1SCCS1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCCC2SCCS2)nc(NCc2c(F)cccc2N2CCCC2)n1)N[Dy] | HSA | 0 |
235,170,963 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(O)cn1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])C1CN(c2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(Nc3ccc(O)cn3)n2)C1 | BRD4 | 0 |
277,535,119 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.Nc1ccc(O)cc1Cl | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2ccc(O)cc2Cl)n1)N[Dy] | HSA | 0 |
16,520,200 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1Cl | NCc1cn2cccc(F)c2n1 | COC(=O)c1cc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
89,848,634 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCc3nccc4[nH]ccc34)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1 | sEH | 0 |
149,517,109 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | CC1(C)CC(CN)C(C)(C)O1 | COc1ccc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c(Cl)c1 | HSA | 0 |
75,432,344 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CC(CN)S(C)=O | COc1ccc(CNc2nc(NCC(C)S(C)=O)nc(NC3(C(=O)N[Dy])CC3)n2)c(C)c1OC | sEH | 0 |
95,495,807 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | N#Cc1cncnc1N | N#Cc1ccnc(Nc2nc(Nc3ncncc3C#N)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | sEH | 0 |
17,551,928 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCON(C)C(=O)CN.Cl | NCc1ccc(F)nc1 | CCON(C)C(=O)CNc1nc(NCc2ccc(F)nc2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | sEH | 0 |
208,488,492 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | COc1ncccc1N | COc1ncccc1Nc1nc(NCc2nc(C)ccc2O)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
47,907,709 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)n1 | HSA | 0 |
28,716,400 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Nc1ccc2ncccc2c1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3ncccc3c2)nc(Nc2ccc(C)cc2CO)n1 | HSA | 0 |
173,140,498 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])nc(Nc3cccnc3[N+](=O)[O-])n2)c(Cl)n1 | HSA | 0 |
28,900,109 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCC3CCOCC34CCCC4)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)[nH]n1 | sEH | 0 |
104,157,720 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3csc(=O)[nH]3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1C | BRD4 | 0 |
271,868,877 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCCCCF)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
235,047,840 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1cccc(C(F)(F)F)c1 | NCc1cccc(C(F)(F)F)c1 | O=C(N[Dy])C1CN(c2nc(NCc3cccc(C(F)(F)F)c3)nc(NCc3cccc(C(F)(F)F)c3)n2)C1 | BRD4 | 0 |
281,062,160 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2nccc3cccnc23)n1 | sEH | 0 |
59,571,172 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1cc(F)cc(F)c1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2cc(F)cc(F)c2)n1 | HSA | 0 |
87,340,941 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | CC(=O)c1ccc(N)c(F)c1 | COC(=O)c1cnc(Nc2nc(Nc3ccc(C(C)=O)cc3F)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
33,877,200 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCOC(=O)c1cnc(N)cn1 | Br.Br.NCC1CCCN1c1cccnn1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCCN3c3cccnn3)nc(Nc3cc(OC)ccc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
236,111,450 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Nc1ccc2c(c1)C(O)CCC2 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | sEH | 0 |
155,339,423 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
285,281,101 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2ccc(N3CCOCC3)cc2)n1 | HSA | 0 |
120,462,015 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCC2(OCCO)CCS(=O)(=O)C2)n1 | BRD4 | 0 |
22,137,259 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cccc(N)c1Cl | CCOc1cc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(Nc3cccc(C)c3Cl)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
184,345,260 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Nc1nccc(=O)[nH]1 | COCCNC(=O)CNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2nccc(=O)[nH]2)n1 | BRD4 | 0 |
80,492,511 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c1 | BRD4 | 0 |
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