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 |
|---|---|---|---|---|---|---|
52,782,115 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
257,282,274 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | Cc1nnsc1CN | CNC(=O)c1ccc(Nc2nc(NCc3snnc3C)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
81,879,980 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | COc1cc(F)c(Cl)cc1N | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)c(F)cc2OC)n1 | sEH | 1 |
91,702,813 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | COC(=O)c1cncc(Nc2nc(NCc3nc4c(s3)CCC4)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)c1 | HSA | 1 |
53,056,762 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1nc(Cl)c2cn[nH]c2n1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)NC2CCCC2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | HSA | 1 |
56,393,739 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cccs1 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cccs3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)cc1 | BRD4 | 1 |
213,296,003 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Br)ccc4CO)nc(Nc4cccc(F)c4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
119,649,072 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)c(C)n1 | BRD4 | 1 |
255,811,722 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | BRD4 | 1 |
81,732,782 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(C(C)=O)c3)n2)cc1Cl | sEH | 1 |
180,848,989 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])c1cc(Nc2nc(Nc3nc4ccc(Cl)cc4o3)nc(Nc3nncs3)n2)ccc1Br | HSA | 1 |
95,364,110 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCCC3CC3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CC1 | sEH | 1 |
82,228,862 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCc2nccn2-c2ccccc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
108,754,606 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | HSA | 1 |
83,016,062 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | COc1ccc(C)nc1CN.Cl.Cl | COCC1(CNc2nc(NCc3nc(C)ccc3OC)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCCCC1 | sEH | 1 |
18,108,426 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cc(O)ccn1 | Nc1cc(F)c(F)cc1Br | CC(C)CC(Nc1nc(Nc2cc(O)ccn2)nc(Nc2cc(F)c(F)cc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
82,416,050 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)[nH]c1=O | sEH | 1 |
57,418,238 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(NCCS(=O)(=O)Nc3ccccc3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
72,758,838 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(CN)Cn1cccn1 | CC(CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1)Cn1cccn1 | BRD4 | 1 |
80,726,148 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cn1 | BRD4 | 1 |
82,796,204 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.Cl.NCC(O)c1ccncc1 | C#CCOc1cccc(CNc2nc(NCC(O)c3ccncc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,354,499 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
107,979,199 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | N#Cc1c[nH]nc1N | CCOc1ccnc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 1 |
82,320,608 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Nc1ncnc2[nH]cnc12 | O=C(NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncnc3[nH]cnc23)n1)c1ccccc1F | sEH | 1 |
82,099,277 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Cc1cscc1CN | Cc1ccc(Nc2nc(NCc3cscc3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(CO)c1 | sEH | 1 |
7,046,680 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc2[nH]ncc12 | C=CCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2ncnc3[nH]ncc23)n1)C(=O)N[Dy] | HSA | 1 |
82,431,128 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | O=C1CSC(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)=N1 | sEH | 1 |
83,654,291 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3cc(Cl)cnc3Cl)n2)CC1 | sEH | 1 |
289,476,413 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCCC3CSC3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
82,540,391 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCc3ccncn3)n2)CC1 | sEH | 1 |
272,877,184 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cnsc3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)n1 | HSA | 1 |
75,093,891 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccnc(Cl)n3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 1 |
210,150,625 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc4cnccc4c3)n2)c1 | HSA | 1 |
123,875,352 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCCC4SCCS4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
108,479,828 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1cc(Cl)nc(Cl)n1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | sEH | 1 |
99,669,411 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
54,982,900 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
253,380,071 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1c(F)cccc1F | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2c(F)cccc2F)n1)N[Dy] | sEH | 1 |
82,150,817 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3C)n2)nn1 | sEH | 1 |
47,354,749 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1c(N)cccc1Br | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc(Br)c2C)n1 | HSA | 1 |
82,505,453 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | COC(CN)CC(N)=O.Cl | COC(CNc1nc(NCc2c[nH]c3ccccc23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)CC(N)=O | sEH | 1 |
126,467,217 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | COC(=O)c1ccc(N)cc1C | CCC(CNc1nc(Nc2ccc(C(=O)OC)c(C)c2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
203,787,505 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1nc(Br)cn2ccnc12 | CC(CNc1nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)nc(Nc2nc(Br)cn3ccnc23)n1)OC(C)(C)C | HSA | 1 |
285,344,686 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cccc4cnccc34)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)sc1Br | HSA | 1 |
83,738,594 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)cn1 | sEH | 1 |
82,456,928 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC34CCCC(CO3)C4)n2)CCC1 | sEH | 1 |
83,046,023 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1ccc(CN)cc1C#N.Cl | COc1cc(Nc2nc(NCc3ccc(OC)c(C#N)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
83,293,778 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc4ccccc4n3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
28,701,202 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | Cc1cc(CN)c(C)o1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cc(C)oc2C)nc(Nc2cc(C)n(C)n2)n1 | HSA | 1 |
74,795,691 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | NCc1ccc(CN2CCCC2=O)cc1 | N#Cc1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
168,541,826 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(NCCC3CSC3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)n1 | sEH | 1 |
206,421,844 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(F)cc4Cl)n3)ccc2c1 | HSA | 1 |
83,273,021 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(NCCNc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1cnccn1 | sEH | 1 |
47,801,598 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.Cn1cc(N)ccc1=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
191,168,753 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(C(=O)N[Dy])cc4F)n3)cc(C(F)(F)F)c2)cn1 | sEH | 1 |
74,317,737 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1cnc(Cl)c(Cl)c1 | COc1c(F)cc(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
188,474,255 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1ccc2ncoc2c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3ncncc3Br)n2)cc1 | sEH | 1 |
181,242,232 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Cc1cscc1CN | Cc1ccc(Cl)c(Nc2nc(NCc3cscc3C)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
218,906,702 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2ccncc2Cl)n1 | sEH | 1 |
167,343,451 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NCc3cnc4n3CCOC4)n2)c1 | HSA | 1 |
83,328,884 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc(F)c([N+](=O)[O-])c1 | Cn1nnc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)c1C(F)F | sEH | 1 |
154,605,298 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
256,901,337 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(C[C@@H](Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 1 |
211,777,570 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1ccncc1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | HSA | 1 |
17,217,513 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
250,243,376 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)sc1Br | sEH | 1 |
229,072,275 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | NCc1ccon1 | COc1ccccc1-c1nnc(Nc2nc(NCc3ccon3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
50,624,350 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1CSCCN1Cc1ccccc1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cncc(F)c2)nc(NCC2CSCCN2Cc2ccccc2)n1 | HSA | 1 |
18,402,579 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nccnc2c1 | Nc1[nH]c(=O)ncc1F | CC(C)CC(Nc1nc(Nc2ccc3nccnc3c2)nc(Nc2[nH]c(=O)ncc2F)n1)C(=O)N[Dy] | BRD4 | 1 |
251,452,560 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOCCCN | CCOCCCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 1 |
17,800,733 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)n(-c2ccccc2)n1 | sEH | 1 |
82,650,035 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCCCC4)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)CC1 | sEH | 1 |
117,457,944 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
74,849,795 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NCCC2CSC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 1 |
117,621,632 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(Cl)nc4Cl)nc(N[C@H](CCC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
203,153,441 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3cccc(Br)n3n2)n1 | sEH | 1 |
82,032,263 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CSc1ccc(CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
256,926,568 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)c1 | HSA | 1 |
18,588,979 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC3CC(C)(C)OC3(C)C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c(C)o1 | HSA | 1 |
127,730,910 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCCc1ccncc1F | COc1ccc(Nc2nc(NCCc3ccncc3F)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
13,145,472 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1cnns1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2cnns2)nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
125,149,056 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 1 |
86,117,752 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)n1 | HSA | 1 |
17,051,400 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(C#N)cc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
118,531,227 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)c2cc1OC | BRD4 | 1 |
121,191,384 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1sc(C)c(CN)c1Br.Cl | COc1ccc(Nc2nc(NCc3c(C)sc(C)c3Br)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,546,010 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CC1=CCN(CCN)CC1.Cl.Cl | CC1=CCN(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
149,690,739 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1ccc2c(c1)CNC2=O | Cc1nc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)ccc1[N+](=O)[O-] | BRD4 | 1 |
264,525,564 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)C1 | BRD4 | 1 |
213,654,155 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1ccc([N+](=O)[O-])c(N)n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(I)c2C(=O)N[Dy])nc(Nc2nc(C)ccc2[N+](=O)[O-])n1 | sEH | 1 |
74,336,328 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cc1csc(N)n1 | COc1cc(Nc2nc(Nc3nc(C)cs3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
253,994,671 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2CCC3(CC3)CN2C)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
264,962,739 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COCOCCCNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 1 |
51,714,418 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccccc1-c1nnn[nH]1 | Cc1cc(C)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccccc3-c3nnn[nH]3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
82,754,552 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CCC#CCN | CCC#CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
184,178,288 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(CNc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
81,781,907 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCCCCC2(C)OCCO2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,780,643 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1ccc2[nH]ncc2c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc4[nH]ncc4c3)nc(Nc3ncccc3F)n2)CC1 | sEH | 1 |
195,130,222 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1csc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)n1 | HSA | 1 |
265,460,768 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NC2=NC(=O)CS2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
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