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 |
|---|---|---|---|---|---|---|
26,853,387 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COc1cccc(N)n1 | COC(=O)CC(Nc1nc(Nc2cccc(OC)n2)nc(Nc2ccc(C#N)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 0 |
191,029,681 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Nc1nc2ccccc2[nH]1 | Cc1cc(Nc2nc(Nc3nc4ccccc4[nH]3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)cnc1Br | HSA | 0 |
102,942,147 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC(=O)NC3(C#N)CC3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
45,086,062 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CC(C)(C)c1ocnc1CN.Cl | Cc1cnc(CCNc2nc(NCc3ncoc3C(C)(C)C)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)s1 | HSA | 0 |
199,882,131 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cn[nH]c3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
273,890,217 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cc1nc(Cl)ccc1N | Nc1cn[nH]c1 | Cc1nc(Cl)ccc1Nc1nc(Nc2cn[nH]c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 0 |
82,699,152 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1c(N)cccc1F | Cc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc3cnccc23)n1 | BRD4 | 0 |
6,349,924 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | CS(=O)(=O)c1ccc(N)cc1F | C=CCC(CC=C)(Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(S(C)(=O)=O)c(F)c2)n1)C(=O)N[Dy] | HSA | 0 |
98,822,171 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(NCc2cccc(C(=O)N3CCCC3)c2)n1 | sEH | 0 |
271,987,732 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
87,908,526 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCc2cn3cc(Cl)ccc3n2)n1 | BRD4 | 0 |
144,896,328 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cc1nnsc1CN | C#CCOc1cccc(CNc2nc(NCc3snnc3C)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
192,942,907 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.Nc1cc(O)ccn1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(O)ccn3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c1 | HSA | 0 |
232,494,025 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1ccc2nsnc2c1 | Cc1nc(Nc2nc(Nc3ccc4nsnc4c3)nc(N3CCCC3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | HSA | 0 |
32,993,348 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CS(=O)(=O)Nc1cccc(N)c1 | Nc1n[nH]c2cc(Cl)ccc12 | COc1cc(Nc2nc(Nc3cccc(NS(C)(=O)=O)c3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c(C(=O)N[Dy])cc1OC | sEH | 0 |
26,715,122 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC2(CCC2)C1O | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(NC(CC(=O)OC)C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
191,740,203 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nccs3)nc(Nc3cc(Br)cn4ccnc34)n2)c(F)c1 | BRD4 | 0 |
147,578,530 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2ccncc2C(F)(F)F)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | HSA | 0 |
282,697,044 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2cnc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
146,085,522 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCN1CCN(Cc2ccc(Nc3nc(NCCn4cc(C5CC5)nn4)nc(Nc4c(Cl)cc(F)cc4C(=O)N[Dy])n3)nc2)CC1 | BRD4 | 0 |
86,446,716 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | NCc1nc(-c2ccsc2)no1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
158,179,820 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cc1c(N)cccc1Br | COC(CNc1nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])nc(Nc2cccc(Br)c2C)n1)C1CCOC1 | sEH | 0 |
114,410,477 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | NCC1CN2CCN1CC2 | CC(=O)c1ccc(Nc2nc(NCC3CN4CCN3CC4)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c(F)c1 | sEH | 0 |
5,971,301 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | NCCC1CCOC1 | C=CCC(CC=C)(Nc1nc(NCCC2CCOC2)nc(NCc2nnc(C3CCOC3)[nH]2)n1)C(=O)N[Dy] | sEH | 0 |
32,579,893 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1cccc2[nH]ccc12 | Cl.NCC1CCOC2(CCOCC2)C1 | COc1cc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3cccc4[nH]ccc34)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
285,863,028 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | NCC1(O)CCSC1 | Cc1cnc(CCNc2nc(NCC3(O)CCSC3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
99,798,797 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCc3csc(=O)[nH]3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)c1 | sEH | 0 |
206,434,725 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4ccc(CN5CCCC5=O)cc4)nc(NCc4nccn4-c4ccccc4)n3)ccc2c1 | BRD4 | 0 |
148,149,889 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3nccnc3Br)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)c(OC2CCOC2)c1 | HSA | 0 |
237,004,653 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCC1CCCC1(F)F | COc1nc(Cl)ncc1N | COc1nc(Cl)ncc1Nc1nc(NCCC2CCCC2(F)F)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
78,488,665 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Nc1ccc(Cl)nc1Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ccc(Cl)nc2Cl)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
165,137,291 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCCc3ccno3)nc(NCc3cc(C(F)(F)F)co3)n2)c1 | sEH | 0 |
208,955,807 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2cc(Cl)nnc2Cl)n1 | sEH | 0 |
7,676,327 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CCN)S(C)=O | CC(O)(CN)c1ccsc1 | C=CCC[C@@H](Nc1nc(NCCC(C)S(C)=O)nc(NCC(C)(O)c2ccsc2)n1)C(=O)N[Dy] | sEH | 0 |
81,395,588 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])C1(Nc2nc(NCCN3CC4CCC3C4)nc(Nc3ncnc4[nH]ncc34)n2)CCc2ccccc21 | sEH | 0 |
17,138,383 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(F)cccc1N1CCCC1 | NCC1CN2CCN1CC2 | CC(C)(C)OCC(Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(NCC2CN3CCN2CC3)n1)C(=O)N[Dy] | HSA | 0 |
46,940,303 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cl.NCc1ccc2ccccc2n1 | CCC(CNc1nc(NCc2ccc3ccccc3n2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1)Oc1ccccc1C | sEH | 0 |
156,815,051 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cl.NCC1CCC2(CCC2)CO1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2cncc(Cl)n2)n1 | sEH | 0 |
292,347,708 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cl.NCc1ccnc(C(N)=O)c1 | Cc1cc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
207,550,156 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCC(F)(F)C4CC4)nc(Nc4cc(Cl)nc(Cl)c4[N+](=O)[O-])n3)c2O)c1 | HSA | 0 |
93,774,467 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cl.NCC1CCCC1 | CC1CN(S(=O)(=O)CCNc2nc(NCC3CCCC3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 0 |
280,587,128 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCCCCF)nc(N4CCC[C@H]4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
179,092,269 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1nc(CCN)sc1C | Cc1cn(-c2cc(Nc3nc(NCCc4nc(C)c(C)s4)nc(Nc4cc5ccccc5cc4C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
28,493,704 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCC1CCC(F)(F)CC1 | CNC(=O)c1ccc(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1F | HSA | 0 |
21,898,857 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CCOC(=O)c1cncnc1N | Nc1ccc(F)c(C(F)(F)F)c1 | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2cc(OCC)c(C(=O)N[Dy])cc2Cl)n1 | BRD4 | 0 |
640,517 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1cncnc1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2cncnc2)n1 | sEH | 0 |
191,562,669 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)s1 | BRD4 | 0 |
29,595,555 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1nccnc1Cl | COC(=O)c1cc(Nc2nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)nc(Nc3nccnc3Cl)n2)ccc1F | BRD4 | 0 |
239,953,830 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCC(=O)N[Dy])nc(Nc3cc(OC)ccc3O)n2)ccc1C | BRD4 | 0 |
100,966,329 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(NCC2(N3CCOCC3)CC2)n1 | BRD4 | 0 |
55,298,481 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | CC(F)(F)CN.Cl | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cccnc2)nc(NCC(C)(F)F)n1 | BRD4 | 0 |
230,410,461 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cn1nnc(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c1C(F)F | BRD4 | 0 |
263,996,426 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3nc(C)cc(C)n3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)c1 | sEH | 0 |
240,192,181 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | NCc1cnc(-c2ccccc2)s1 | O=C(CNc1nc(NCc2cnsc2)nc(NCc2cnc(-c3ccccc3)s2)n1)N[Dy] | HSA | 0 |
191,895,118 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 0 |
205,728,334 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | HSA | 0 |
57,423,250 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1SCCS1 | NCC1CCC(F)(F)CC1 | Cc1ccc(C[C@H](Nc2nc(NCCC3SCCS3)nc(NCC3CCC(F)(F)CC3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
135,722,939 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NC[C@@H]3CCCO3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
239,094,808 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1ccncc1C(F)(F)F | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)n[nH]1 | HSA | 0 |
18,045,670 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccno1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | CC(C)CC(Nc1nc(NCCNC(=O)c2ccno2)nc(Nc2ccc(C#C[Si](C)(C)C)nc2)n1)C(=O)N[Dy] | HSA | 0 |
257,979,338 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc(F)c(F)c(F)c1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(C[C@@H](Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2cc(F)c(F)c(F)c2)n1)c1ccc(Cl)cc1)N[Dy] | sEH | 0 |
39,646,418 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cnc(N)cn1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | COc1cccc(Nc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3cnc(C)cn3)n2)c1C(=O)N[Dy] | sEH | 0 |
74,039,983 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(Nc3nc(Cl)ccc3Cl)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)nc1Cl | HSA | 0 |
110,589,776 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | NCCC1CCOC1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCCC3CCOC3)nc(NCC3CC(=O)N(Cc4ccccc4)C3)n2)C1 | sEH | 0 |
121,293,310 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | CC(CN)c1nccs1 | Cc1cc(Nc2nc(NCC(C)c3nccs3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cnc1Br | HSA | 0 |
95,565,713 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCCc3coc4ccccc34)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)nc2c1CCCC2 | sEH | 0 |
218,289,003 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Nc1nc(Br)cn2ccnc12 | Cc1ccc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3nc(Br)cn4ccnc34)n2)c(CO)c1 | BRD4 | 0 |
161,259,325 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.Cl.N=C(N)CCCN | CC(=O)Nc1cccc(Nc2nc(NC(=N)CCCN)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)n1 | HSA | 0 |
5,327,727 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cnccc2c1 | COC(C)(CCN)OC | C#CC[C@H](Nc1nc(NCCC(C)(OC)OC)nc(Nc2ccc3cnccc3c2)n1)C(=O)N[Dy] | BRD4 | 0 |
251,697,384 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | NCc1ccon1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCc3ccon3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)CC1 | BRD4 | 0 |
268,529,584 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCc3nccn3-c3ccccc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)oc1C | HSA | 0 |
51,773,283 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1CCCC1 | CN(Cc1ccco1)Cc1ccccc1CN | Cc1cc(C)c(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(NCC3CCCC3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
115,602,829 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CC(CN)Sc1ccccc1 | CCOc1cc2c(cc1CNc1nc(NCC(C)Sc3ccccc3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n1)OC(C)C2 | HSA | 0 |
126,301,359 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | NCCC1SCCS1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2SCCS2)nc(Nc2cnc(Br)cn2)n1 | BRD4 | 0 |
39,670,484 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1sc(C)c(CN)c1Br.Cl | Cl.Cl.NCCc1nccn1C(F)F | COc1cccc(Nc2nc(NCCc3nccn3C(F)F)nc(NCc3c(C)sc(C)c3Br)n2)c1C(=O)N[Dy] | sEH | 0 |
275,686,740 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Nc1nc2ccc(Cl)cc2o1 | CC(CNc1nc(Nc2nc3ccc(Cl)cc3o2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1)N1CCC1 | BRD4 | 0 |
233,583,162 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1nc(N)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ccncc1C(F)(F)F | Cc1nc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(N3CCC(C(=O)N[Dy])C3)n2)ccc1[N+](=O)[O-] | BRD4 | 0 |
115,854,178 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | NC/C=C/Br | Cc1cc(Nc2nc(NC/C=C/Br)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)nnc1Cl | HSA | 0 |
217,960,106 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | CC(F)(F)CNc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | sEH | 0 |
127,302,624 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1cc(F)ccn1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2cc(F)ccn2)n1 | BRD4 | 0 |
257,343,917 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Nc1nc(Cl)c2cc[nH]c2n1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3nc(Cl)c4cc[nH]c4n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)nn1 | sEH | 0 |
98,876,914 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(NCc3cccnc3OC(F)F)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)c(OC2CCOC2)c1 | HSA | 0 |
154,809,061 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1cc(Cl)cnc1Cl | CCOC(=O)c1cnc(Nc2nc(Nc3cc(Cl)cnc3Cl)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
95,139,721 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(Cl)c(C)c2)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 0 |
115,440,682 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | NCCN1CC[C@@H](O)C1 | O=C(N[Dy])[C@@H](Nc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2ncc(Cl)cc2Cl)n1)c1ccsc1 | HSA | 0 |
164,489,286 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cc(C(=O)N[Dy])ccc2Br)nc(Nc2ncccc2CO)n1 | BRD4 | 0 |
102,216,178 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(Nc2ccc(Cl)cn2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
79,425,647 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])C1(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3cccc(N4CCCC4)c3)n2)CCCCC1 | sEH | 0 |
205,834,056 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2ccncc2Cl)n1 | BRD4 | 0 |
64,094,462 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(F)c(C(F)(F)F)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
96,771,286 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCCNC(=O)c1cnccn1 | O=C(NCCNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)c1cnccn1 | HSA | 0 |
277,577,671 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCCC(=O)NCc1ccncc1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCCC(=O)NCc2ccncc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | HSA | 0 |
22,664,918 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CCOc1cc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
174,032,594 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
171,933,282 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | BRD4 | 0 |
165,294,562 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(NCCc3coc4ccccc34)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | HSA | 0 |
233,778,983 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCn1cnnn1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(N[Dy])C1CCN(c2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(NCCn3cnnn3)n2)C1 | sEH | 0 |
3,441,292 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | COc1cc(F)ccc1N | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ccc(F)cc2OC)nc(Nc2cc(F)c(F)cc2C(=O)OC)n1 | HSA | 0 |
126,693,096 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cl.Cl.NCCCN1CCNC(=O)C1 | CSC1(CNc2nc(NCCCN3CCNC(=O)C3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
198,281,282 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)nc(Nc3nncs3)n2)ncc1[N+](=O)[O-] | sEH | 0 |
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