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 |
|---|---|---|---|---|---|---|
187,463,904 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1nccs1 | CC1(C)OB(c2ccc(Nc3nc(NCc4nccs4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)cc2)OC1(C)C | BRD4 | 1 |
128,291,454 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
138,868,547 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | sEH | 1 |
13,581,724 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | NCc1ccsc1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ccsc2)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
17,658,744 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccccc1CN | Cc1cnc(N)s1 | COCc1ccccc1CNc1nc(Nc2ncc(C)s2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,608,767 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cn3ccnc3)cc2)n1)OC | sEH | 1 |
185,062,591 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3nc4cc(Br)ccn4n3)n2)cc1Cl | HSA | 1 |
82,276,901 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCC3(CCC3)C2O)n1 | sEH | 1 |
82,730,594 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cncc(Cl)n3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)CC1 | sEH | 1 |
82,038,890 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1c(Br)cncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | sEH | 1 |
83,194,817 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1nnsc1CN | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2snnc2C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
98,801,036 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2nc3c(Br)cccc3s2)n1 | sEH | 1 |
117,329,339 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCCC4CSC4)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)(C1)OC2 | sEH | 1 |
82,355,837 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3ccc[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
126,277,771 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
195,525,409 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | C=CCOCCCN | C=CCOCCCNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | HSA | 1 |
262,882,634 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cc1ccc(N)cc1Br | CSc1ccc(CNc2nc(Nc3ccc(C)c(Br)c3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1C#N | sEH | 1 |
17,674,803 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(CN)c2ccccc2n1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1cc(CNc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(NC(CC(C)C)C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 1 |
213,105,988 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)CCC1 | HSA | 1 |
285,255,019 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cnc1Br | HSA | 1 |
289,621,137 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | BRD4 | 1 |
124,558,860 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2ccc(O)c(C)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
190,711,102 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC(C)N2CCC2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
167,946,948 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1nc2c(Br)cccc2s1 | CNC(=O)c1ccc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3nc4c(Br)cccc4s3)n2)cc1F | BRD4 | 1 |
81,727,382 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(NC(C)=O)n3)n2)cc1[N+](=O)[O-] | sEH | 1 |
116,730,840 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | NCCc1ncc(Br)s1 | CNC(=O)COCCNc1nc(NCCc2ncc(Br)s2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
62,280,243 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.Cl.NCCc1nc2c(s1)COCC2 | COC(=O)c1cc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
37,513,996 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccncc1[N+](=O)[O-] | COc1ccc([C@H](Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccncc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | HSA | 1 |
82,190,714 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CC1 | sEH | 1 |
188,220,857 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccs3)nc(NCc3ccc(O)c4ncccc34)n2)cc1 | sEH | 1 |
12,931,885 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2[nH]ncc2c1 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OC(=O)CC(Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3[nH]ncc3c2)n1)C(=O)N[Dy] | HSA | 1 |
114,695,163 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | BRD4 | 1 |
207,804,688 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3cc(=O)c(O)co3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)nc1C | HSA | 1 |
169,632,092 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCCC3CSC3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 1 |
82,889,264 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | COC(=O)c1sccc1N | CCC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccsc2C(=O)OC)n1)Oc1ccccc1C | sEH | 1 |
284,716,374 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | NCc1cn2cc(Cl)ccc2n1 | Cc1cc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
188,361,724 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4cnccc4c3)nc(Nc3ccc4nccn4c3)n2)cc1 | HSA | 1 |
83,835,221 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(C4CC4)CCCO3)nc(Nc3nc(Cl)cc(Cl)n3)n2)CC1 | sEH | 1 |
243,242,983 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCc1ccncc1F | COc1cncc(Nc2nc(NCCc3ccncc3F)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | HSA | 1 |
82,145,342 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(C)c(Br)c3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
18,593,754 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(CCCCN)OCCO1 | CSSCCN.Cl | CSSCCNc1nc(NCCCCC2(C)OCCO2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
17,453,043 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Nc1nc2cc(Br)ccn2n1 | CC(=O)SCCNc1nc(Nc2nc3cc(Br)ccn3n2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,032,722 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCc1cc(C(F)F)on1 | CSc1ccc(CNc2nc(NCc3cc(C(F)F)on3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
73,907,472 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2ccc(F)cc2Cl)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
159,524,195 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC3(c4ccncc4)CC3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)n1 | sEH | 1 |
55,239,299 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cccc(OCCCN)c1C.Cl | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCCOc2cccc(C)c2C)nc(NCCC2CSC2)n1 | sEH | 1 |
104,560,444 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4ncc([N+](=O)[O-])s4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
31,033,086 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.Cn1cc(N)ccc1=O | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(Nc3ccc(=O)n(C)c3)n2)cn1 | BRD4 | 1 |
82,204,598 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCCCC4)nc(NCc3ccc(O)c4ncccc34)n2)CC1 | sEH | 1 |
82,097,534 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | CC(C)(CN)CCS(C)(=O)=O.Cl | Cc1ccc(F)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)(C)CCS(C)(=O)=O)n2)c1 | sEH | 1 |
83,380,997 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1ccc2nsnc2c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CC3)nc(Nc3ccc4nsnc4c3)n2)CC1 | sEH | 1 |
21,125,256 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)cn1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCCCC(Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cnc(C)cn2)n1)C(=O)N[Dy] | BRD4 | 1 |
191,068,359 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccccc1-c1csc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)n1 | BRD4 | 1 |
71,927,889 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCCSC(C)=O)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
103,610,798 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
181,342,300 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1nc[nH]n1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2nc[nH]n2)n1 | HSA | 1 |
38,324,266 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | N#Cc1nc[nH]c1N | COC(=O)c1cncc(Nc2nc(Nc3[nH]cnc3C#N)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
82,474,196 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCC2OCCc3ccccc32)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
208,599,310 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cncc(F)c3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)cc1 | HSA | 1 |
178,524,057 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
56,064,807 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCc2cccc(-n3ccnn3)c2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 1 |
116,463,634 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cccc5c(=O)[nH][nH]c(=O)c45)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
272,129,718 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1)Sc1ccccc1 | BRD4 | 1 |
278,007,721 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1cncc(Nc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3n[nH]cc3C(=O)OC)n2)c1 | HSA | 1 |
155,643,376 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | HSA | 1 |
214,416,333 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC1(CN)CCOC1.Cl | COC1(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc(I)c3C(=O)N[Dy])n2)CCOC1 | BRD4 | 1 |
13,713,912 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cc(F)c(Cl)cc1F | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCc3cc(F)c(Cl)cc3F)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
82,526,078 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCCC4)nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)n2)CC1 | sEH | 1 |
167,645,760 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
83,658,122 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(Cl)ncn3)nc(Nc3nc(Cl)c4cc[nH]c4n3)n2)CC1 | sEH | 1 |
82,370,606 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCc2cscc2C(F)(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)c1ccsc1 | sEH | 1 |
214,058,536 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
180,417,337 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1)Sc1ccccc1 | HSA | 1 |
42,601,855 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CCOC(=O)c1ncccc1N | CSc1nnc(CN)s1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nnc(SC)s2)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | HSA | 1 |
256,829,152 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCc1cc(=O)c(O)co1 | NCc1ccsc1Br | O=C(C[C@@H](Nc1nc(NCc2cc(=O)c(O)co2)nc(NCc2ccsc2Br)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | HSA | 1 |
82,889,531 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1ccsc1CN | CCC(CNc1nc(NCc2sccc2C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Oc1ccccc1C | sEH | 1 |
188,407,171 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cnc(Br)cn3)n2)sc1C | HSA | 1 |
218,911,192 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccsc4)nc(Nc4ccnc(C(=O)N[Dy])c4)n3)sc2c1 | HSA | 1 |
37,550,432 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COc1ccc([C@H](Nc2nc(NCc3cncc(F)c3)nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)n2)C(=O)N[Dy])cc1 | sEH | 1 |
81,881,039 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | NCC(c1cccc(F)c1)N1CCOCC1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(c2cccc(F)c2)N2CCOCC2)n1 | sEH | 1 |
165,711,796 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1ccc2nnc(CN)n2n1 | CCOC(=O)c1ncccc1Nc1nc(NCc2nnc3ccc(OC)nn23)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | HSA | 1 |
54,286,916 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc(Cn2ccnc2)cc1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)s1 | sEH | 1 |
160,679,640 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,689,418 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(F)c3)n2)cc1Cl | sEH | 1 |
284,619,285 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Cl.NCC1(c2ccncc2)CC1 | COc1ccc(Nc2nc(NCC3(c4ccncc4)CC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
83,200,724 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
251,073,538 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cc(C(F)F)on1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cc(C(F)F)on2)nc(NCc2ccc(O)c3ncccc23)n1)N[Dy] | HSA | 1 |
285,153,951 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2cccc(-n3ccnn3)c2)nc(NCc2cc(-c3ccccc3)[nH]n2)n1 | BRD4 | 1 |
54,587,609 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CC1(C)CC(CN)C(C)(C)O1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 1 |
82,819,175 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | N#Cc1cnc2c(C#N)cnn2c1N | CC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)c(F)c1 | sEH | 1 |
232,604,536 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Nc1nc(Cl)c2[nH]cnc2n1 | NC(=O)C(F)(F)CNc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(N2CCCC2C(=O)N[Dy])n1 | HSA | 1 |
83,510,651 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(C#N)ccn2)n1 | sEH | 1 |
167,293,297 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3cc4cccnc4c4ncccc34)n2)c1 | HSA | 1 |
19,290,708 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1SCCS1 | Nc1ccc2ncccc2c1 | CC(OC(C)(C)C)C(Nc1nc(NCCC2SCCS2)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
17,819,424 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(C#N)cc1N | NCc1ccc(CN2CCCC2=O)cc1 | Cc1ccc(C#N)cc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
251,569,555 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc3scnc3c2)nc(Nc2cccc3cnccc23)n1)N[Dy] | HSA | 1 |
270,527,666 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1cc(C#N)c(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)s1 | sEH | 1 |
8,503,257 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCOc1cccnc1 | C=CCC[C@@H](Nc1nc(NCCOc2cccnc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
289,828,378 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.NCc1nnc2ncccn12 | CC(C)(C#N)c1ccc(Nc2nc(NCc3nnc4ncccn34)nc(N3CC[C@@H]3C(=O)N[Dy])n2)cc1 | HSA | 1 |
154,489,755 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
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