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 |
|---|---|---|---|---|---|---|
179,218,147 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCC(=O)NCc2ccncc2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | HSA | 1 |
82,271,477 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4(C3)CC4(F)F)n2)nn1 | sEH | 1 |
83,855,858 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(c1cccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)c1)N1CCCC1 | sEH | 1 |
51,528,385 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CSc1ccc(CN)cc1C#N.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
36,862,462 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(F)cc1CO | Cl.Cl.NCc1cncc(F)c1 | COc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)cc3CO)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
82,489,370 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCCNC(=O)c3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
82,022,285 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | NC/C=C/Br | CS(=O)(=O)c1cccc(Nc2nc(NC/C=C/Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
104,189,398 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc3c(cnn3C)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
83,107,448 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(S(C)(=O)=O)c(F)c3)n2)cc1 | sEH | 1 |
88,107,297 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,301,018 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Nc1ccc(F)cc1CO | O=C(N[Dy])C1CCC(CNc2nc(NCCCCF)nc(Nc3ccc(F)cc3CO)n2)CC1 | sEH | 1 |
265,614,615 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN1CCN(C(=O)CN)CC1 | CN1CCN(C(=O)CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)CC1 | BRD4 | 1 |
83,812,241 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)cc1C | sEH | 1 |
195,032,341 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Nc1nc(Cl)c2[nH]cnc2n1 | C=CCOC(C)CNc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | HSA | 1 |
17,878,983 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nnc(N)s1 | NCc1ccc(F)nc1 | Cc1nnc(Nc2nc(NCc3ccc(F)nc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
108,365,692 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NCc2nc(-c3ccncc3)no2)n1 | HSA | 1 |
46,781,548 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | N#Cc1nc[nH]c1N | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cncc(F)c2)nc(Nc2[nH]cnc2C#N)n1 | HSA | 1 |
107,293,482 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
195,749,548 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCC3(CO)CC4C=CC3C4)n2)cn1 | HSA | 1 |
1,529,091 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncc(N)cc1Br | Cc1cscc1CN | C#CC[C@@H](Nc1nc(NCc2cscc2C)nc(Nc2cnc(C)c(Br)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,063,799 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | COC(=O)c1scnc1N | COC(=O)c1scnc1Nc1nc(NCc2cnc(F)cc2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
18,283,161 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
97,399,156 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | HSA | 1 |
82,310,660 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCCC[C@@H]4NC(=O)NC4=O)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc12 | sEH | 1 |
82,180,214 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccncc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCC=Cc3cccnc3)nc(Nc3ccncc3Cl)n2)CC1 | sEH | 1 |
195,672,868 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)cn1 | HSA | 1 |
149,264,097 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1ccc2c(c1)CNC2=O | C=C(Cl)CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | BRD4 | 1 |
284,434,689 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC3CC(C)OC3C)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
271,300,409 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(=O)c1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c(F)c1 | sEH | 1 |
50,336,994 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1ccc2c(c1)CNC2=O | COCC1(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)CCCCC1 | BRD4 | 1 |
217,458,334 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1ncccc1Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2ncnc(Cl)c2Cl)n1 | HSA | 1 |
83,546,387 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
88,252,779 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | Nc1ccc2c(c1)CNC2=O | C=CCNC(=O)CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,121,920 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | N#Cc1c(N)sc2c1CCCC2 | CSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3sc4c(c3C#N)CCCC4)n2)o1 | sEH | 1 |
191,781,657 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2O)nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1 | BRD4 | 1 |
82,910,024 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.NCC1CC2(C1)CC2(F)F | CCOC(=O)c1ncccc1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
192,548,536 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCc3c[nH]c4ccccc34)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)n1 | HSA | 1 |
82,014,911 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCCC3NS(C)(=O)=O)n2)CC1 | sEH | 1 |
163,067,332 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(NCC3(N4CCOCC4)CC3)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
263,067,139 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ncccc1N | COc1ncccc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 1 |
227,327,689 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)nc(Nc2ncncc2C#N)n1 | HSA | 1 |
56,925,730 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1ccc(O)c(N)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cc(OC)ccc2O)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | HSA | 1 |
256,137,903 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CCOC(=O)c1ncccc1N | CC(=O)SCCN.Cl | CCOC(=O)c1ncccc1Nc1nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
42,164,699 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCC1CSC1 | Nc1ccc(Cl)c(F)c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCC3CSC3)nc(Nc3ccc(Cl)c(F)c3)n2)c1 | sEH | 1 |
83,558,978 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCCC2CSC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccsc1 | sEH | 1 |
270,719,426 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CC(C)(CN)CCC#N | Cn1nnc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1C(F)F | sEH | 1 |
19,049,063 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(OC(C)(C)C)C(Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | sEH | 1 |
59,328,367 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CS(=O)(=O)c1cccc(N)c1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cccc(S(C)(=O)=O)c2)n1 | HSA | 1 |
236,985,327 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC1CCCC1 | Nc1ccc2c(c1)COC2=O | O=C(CC(Nc1nc(NCC2CCCC2)nc(Nc2ccc3c(c2)COC3=O)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
127,533,130 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | Nc1ncnc(=O)[nH]1 | CC1(C)CC(CNc2nc(Nc3ncnc(=O)[nH]3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)C(C)(C)O1 | HSA | 1 |
177,578,761 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4nnc(S)s4)nc(Nc4cc(I)ccc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
193,017,861 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cc1cccc(CCCN)n1 | COC(=O)c1cc(Nc2nc(NCCCc3cccc(C)n3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)ccc1Cl | BRD4 | 1 |
294,668,545 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)cc1 | HSA | 1 |
206,208,068 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCC(=O)NCc1ccncc1 | COc1cncc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)n1 | sEH | 1 |
139,423,783 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
162,837,647 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(O)c1cc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCc3cncc(F)c3)n2)cc(C(=O)N[Dy])c1 | sEH | 1 |
199,301,986 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(Nc2cn[nH]c2)nc(Nc2nc3ccccc3s2)n1 | HSA | 1 |
243,003,269 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
137,479,353 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Nc1n[nH]c2c(F)c(F)ccc12 | COC(CNc1nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)C1CCOC1 | BRD4 | 1 |
82,679,606 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | NCc1cccnc1OC(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccnc3OC(F)F)nc(Nc3ccc4nccnc4c3Br)n2)CC1 | sEH | 1 |
38,630,248 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.Cl.NCC=Cc1cccnc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC=Cc2cccnc2)nc(NCc2ccc[n+]([O-])c2)n1 | HSA | 1 |
82,418,648 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Nc1ccc(F)c(C(F)(F)F)c1 | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1C(F)(F)F | sEH | 1 |
89,210,212 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | NCc1nccs1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2nccs2)nc(Nc2ccc3cnccc3c2)n1 | HSA | 1 |
191,423,418 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC(O)C3CCCC3)nc(NCc3nc4ccccc4s3)n2)c(F)c1 | BRD4 | 1 |
53,881,513 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(=O)[nH]c(=S)[nH]1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)c1C | HSA | 1 |
253,100,713 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cc1cc(C)c(CNc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c(=O)[nH]1 | HSA | 1 |
272,153,940 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c(Cl)n1 | BRD4 | 1 |
82,530,572 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | NCc1cccnc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccnc3)nc(NCc3ccccn3)n2)CC1 | sEH | 1 |
16,850,914 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(-c3ccccc3)c2)n1)C(=O)N[Dy] | HSA | 1 |
28,978,915 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCc2cnc3n2CCOC3)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | HSA | 1 |
158,480,584 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3ccccc3s2)n1 | HSA | 1 |
254,878,475 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)N[Dy] | sEH | 1 |
82,132,184 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | NCC12CC=CC(C1)OC2 | Cc1cnc(Cl)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC23CC=CC(C2)OC3)n1 | sEH | 1 |
82,766,753 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1nc(C2CC2)cs1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncc(F)cn3)nc(Nc3nc(C4CC4)cs3)n2)CC1 | sEH | 1 |
19,051,251 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c(C)s1 | BRD4 | 1 |
47,014,605 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COc1ccc([N+](=O)[O-])c(N)n1 | CNC(=O)c1ccc(Nc2nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)nc(Nc3nc(OC)ccc3[N+](=O)[O-])n2)cc1F | BRD4 | 1 |
75,133,041 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2nc(F)cc(F)n2)n1 | BRD4 | 1 |
34,701,535 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(N2CCOCC2)cc1 | Nc1nc(Br)cn2ccnc12 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3nc(Br)cn4ccnc34)n2)c1 | HSA | 1 |
289,221,154 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3ncccc23)n1 | HSA | 1 |
193,370,961 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1)c1nccs1 | BRD4 | 1 |
7,462,680 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.Cn1cc(N)ccc1=O | C=CCC(Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
95,908,711 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | CC(C)(CNc1nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)C(=O)N1CCCC1 | HSA | 1 |
42,373,855 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2ncoc2c1 | Nc1nc2cc(Br)ccn2n1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3nc4cc(Br)ccn4n3)n2)c1 | HSA | 1 |
81,790,922 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | N#Cc1ccsc1N | CC1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3sccc3C#N)n2)C(C)O1 | sEH | 1 |
53,879,477 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(NCc3ccc(O)c4ncccc34)n2)c1C | sEH | 1 |
195,995,542 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1nncs1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3nncs3)n2)cn1 | HSA | 1 |
82,122,521 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1ccc2c(c1)CCCC2=O | Cc1ccnc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)CCCC3=O)n1 | sEH | 1 |
83,647,034 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | sEH | 1 |
187,105,045 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3cc(=O)c(O)co3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)c(C)o1 | HSA | 1 |
65,114,353 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
74,709,840 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2ncnc3[nH]ncc23)n1 | BRD4 | 1 |
82,014,926 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCCC3NS(C)(=O)=O)n2)cc1 | sEH | 1 |
83,641,496 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(Br)ccc3CO)nc(Nc3ncc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
110,313,986 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1cccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)n1 | sEH | 1 |
33,337,546 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCc1cnc2n1CCOC2 | Cc1ccncc1N | COc1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cnccc3C)n2)c(C(=O)N[Dy])cc1OC | HSA | 1 |
82,210,025 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(NCC3(C4CC4)CCCO3)n2)CC1 | sEH | 1 |
102,771,903 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(O)c(C)c2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | BRD4 | 1 |
16,927,470 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC1 | Nc1ccc2c(c1)COC2=O | CC(C)(C)OCC(Nc1nc(NCCC2CC2)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
83,377,745 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCC=C(Cl)Cl)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Oc1ccccc1C | sEH | 1 |
35,832,972 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ccc2ncccc2c1 | Cc1ccc(CN)c(OC2CCOC2)c1 | COc1ccc(C[C@H](Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(Nc3ccc4ncccc4c3)n2)C(=O)N[Dy])cc1OC | BRD4 | 1 |
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