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 |
|---|---|---|---|---|---|---|
56,919,678 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1ccc(N)cc1OC | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
19,501,347 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(N2CCCC2)c1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1OC | BRD4 | 1 |
17,904,575 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1cncc(F)c1 | CC(C)CC(Nc1nc(NCCC(=O)Nc2ccncc2)nc(Nc2cncc(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
82,503,038 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,374,506 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4o3)nc(NCc3cc4c(s3)CCSC4)n2)CC1 | sEH | 1 |
166,801,141 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cccnc3C(=O)OCC)n2)o1 | HSA | 1 |
67,083,236 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCc1ccsc1Br | N#Cc1ccc(C[C@H](Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCc3ccsc3Br)n2)C(=O)N[Dy])cc1 | sEH | 1 |
86,225,658 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cl.Cn1cc(N)ccc1=O | CNC(=O)C(O)CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
249,996,185 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1)N[Dy] | sEH | 1 |
86,357,380 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCC(=O)NCc1ccncc1 | COc1cncc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)n1 | HSA | 1 |
13,932,228 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)cnc1Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2cc(Cl)cnc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
265,247,122 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC(=O)NCCN2CCOCC2)nc(NCc2cncc(F)c2)n1)N[Dy] | HSA | 1 |
267,770,418 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Br.NCc1cccc(Br)n1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cccc(Br)n2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
82,662,959 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCCC4=O)n2)cc1C | sEH | 1 |
63,686,926 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1nccc1N | Cn1nccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 1 |
72,562,849 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccccc2-c2nnn[nH]2)n1 | HSA | 1 |
48,905,557 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2cnccc2c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
83,801,024 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccnc(Cl)c3)n2)C(C)(C)O1 | sEH | 1 |
113,566,437 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cscc1C(F)(F)F | COc1ccc(Nc2nc(NCc3cscc3C(F)(F)F)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1OC | BRD4 | 1 |
127,588,287 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cc1nc(CN)sc1C | CCOc1cc(Nc2nc(NCc3nc(C)c(C)s3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
126,757,812 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | Nc1nc[nH]n1 | Cc1cc(O)ccc1Nc1nc(Nc2nc[nH]n2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
17,624,698 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | COC(=O)c1cncc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,447,522 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1ccnc(-c2ccccc2)c1 | NC(=O)c1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccnc(-c4ccccc4)c3)n2)ccn1 | sEH | 1 |
17,688,363 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | COc1ncc(N)cc1C(F)(F)F | COc1ccc(CNc2nc(Nc3cnc(OC)c(C(F)(F)F)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
64,530,849 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(N)ccn1 | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
269,645,543 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(F)(F)C4CC4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(F)cc4)n3)ccc2[nH]1 | sEH | 1 |
124,250,252 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc(Cl)n1 | sEH | 1 |
17,697,993 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cn1nccc1N | COc1ccc(Nc2nc(Nc3ccnn3C)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,381,037 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCS(=O)Cc3ccccc3)nc(NCc3nnc4ncccn34)n2)CC1 | sEH | 1 |
82,370,894 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCc4cscc4C(F)(F)F)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)nc12 | sEH | 1 |
17,005,203 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cscc1C(F)(F)F | NCc1cc(C(F)F)on1 | CC(C)(C)OCC(Nc1nc(NCc2cc(C(F)F)on2)nc(NCc2cscc2C(F)(F)F)n1)C(=O)N[Dy] | BRD4 | 1 |
83,508,782 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Nc1cc(Cl)ccn1 | N#Cc1ccccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)ccn2)n1 | sEH | 1 |
82,097,327 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | NCc1nc2c(s1)CCCCC2 | Cc1ccc(Cl)c(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,750,700 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1ccncn1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccncn3)nc(Nc3nc(Cl)ccc3Cl)n2)CC1 | sEH | 1 |
246,258,479 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | CC(C)(CCC#N)CNc1nc(NCc2cccc(-n3ccnn3)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
82,940,627 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | NCc1nc2c(s1)CCCCC2 | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCc2nc3c(s2)CCCCC3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
38,083,817 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(Cl)ccc1Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1ccc([C@H](Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3nc(Cl)ccc3Cl)n2)C(=O)N[Dy])cc1 | sEH | 1 |
22,689,856 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | COc1cc(N)cc(OC)c1 | CCOc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cc(OC)cc(OC)c3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
119,276,448 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 1 |
85,480,454 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | sEH | 1 |
83,708,384 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | NCc1c(Br)cncc1Br | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3c(Br)cncc3Br)nc(Nc3ccc(F)cc3F)n2)CC1 | sEH | 1 |
195,514,421 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | sEH | 1 |
218,155,998 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(C)c1OC | BRD4 | 1 |
13,123,077 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CCN)S(C)=O | NCc1ccc(F)nc1 | CC(CCNc1nc(NCc2ccc(F)nc2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
111,158,466 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ccc2c(c1)CNC2=O | CC(C)(C)c1nnc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)s1 | BRD4 | 1 |
74,023,288 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
78,024,683 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NC3(C(=O)N[Dy])CCCC3)n2)n1 | sEH | 1 |
263,526,307 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)c1 | HSA | 1 |
81,793,481 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCCS(=O)(=O)N3CC(C)OC(C)C3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1Cl | sEH | 1 |
38,601,559 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)cc1 | HSA | 1 |
10,613,269 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccc2[nH]ccc2c1 | Nc1nc2cc(Br)ccn2n1 | C=CC[C@H](Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2nc3cc(Br)ccn3n2)n1)C(=O)N[Dy] | HSA | 1 |
217,907,181 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | NCc1cn2cc(Cl)ccc2n1 | C=C(Cl)CNc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
107,154,659 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c(Cl)n1 | sEH | 1 |
117,915,377 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Cl.NCCC1CC2(CCC2)CO1 | COc1ccc(CNc2nc(NCCC3CC4(CCC4)CO3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)cc1C#N | sEH | 1 |
124,703,624 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | sEH | 1 |
222,179,923 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])c1ccncc1Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2cn[nH]c2)n1 | HSA | 1 |
180,057,683 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1cc2c(s1)CCSC2 | COc1cncc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c1 | sEH | 1 |
248,438,588 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | N#Cc1c(N)sc2c1CCCC2 | CC(C)(CCC#N)CNc1nc(Nc2sc3c(c2C#N)CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 1 |
83,168,846 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cl.NCCC1CC2(CCC2)CO1 | Cc1cc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ncc1Cl | sEH | 1 |
53,236,985 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | sEH | 1 |
83,794,967 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(c1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccnc3Cl)n2)cc1)N1CCCC1 | sEH | 1 |
83,139,410 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cnc(CN)s1 | Cc1cc(C)c(CNc2nc(NCc3ncc(C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(=O)[nH]1 | sEH | 1 |
82,405,319 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Cl.NCC1C=CCC1 | N#CC1=C(Nc2nc(NCC3C=CCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
260,249,286 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc2c(c1)CNC2=O | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1C | BRD4 | 1 |
95,736,612 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C1NCc2cc(Nc3nc(NCC(O)c4ccc(Cl)s4)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
81,752,633 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cl.NCCS(=O)(=O)C1CCOCC1 | CC(C)CC(C)(CNc1nc(NCCS(=O)(=O)C2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
82,254,146 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3nc4cccc(Br)n4n3)n2)CC1 | sEH | 1 |
259,384,208 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CCC(CC)(CN)OC | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(CC)(CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)OC | sEH | 1 |
203,553,369 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | BRD4 | 1 |
181,340,689 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
83,547,569 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3ncnc4[nH]cnc34)n2)CC1 | sEH | 1 |
261,029,663 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCc1cccc2cc[nH]c12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccc5cc[nH]c45)nc(N[C@H](CC(=O)N[Dy])c4cccs4)n3)ccc2[nH]1 | sEH | 1 |
81,761,615 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)OC(C)(C)C | sEH | 1 |
139,263,125 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncc[nH]c1=O | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ncc[nH]c2=O)n1 | sEH | 1 |
18,547,233 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
16,653,099 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1ccc(N)cc1 | N#Cc1c[nH]nc1N | CC(C)(C)OCC(Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(Nc2n[nH]cc2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
209,510,263 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(Br)c2C)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | HSA | 1 |
81,834,140 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Nc1ccnc(Cl)c1 | CCOc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccnc(Cl)c3)n2)ccn1 | sEH | 1 |
281,555,972 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCC=Cc2cccnc2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
148,032,147 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
250,705,270 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | N#Cc1ccc2nc(N)sc2c1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3nc4ccc(C#N)cc4s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)C1 | HSA | 1 |
256,788,815 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCCC1CSC1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCCC2CSC2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
191,745,113 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(Nc3nncs3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)s1 | sEH | 1 |
74,876,364 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
184,629,866 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)[nH]n1 | sEH | 1 |
270,261,935 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCCS(=O)(=O)C1CCOCC1 | CC1(CCCCNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)OCCO1 | sEH | 1 |
83,609,462 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCc3cccc4c3OCO4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
81,918,587 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | COC1(CN)CCC1 | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(OC)CCC2)n1)CC(N)=O | sEH | 1 |
82,735,325 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ccc(Cl)cc1F | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3ccc(Cl)cc3F)n2)CC1 | sEH | 1 |
33,532,993 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cc(Cl)c(F)c(Cl)c1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1 | HSA | 1 |
195,385,981 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)ccn1 | HSA | 1 |
82,938,053 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,338,040 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC(=O)NC3CCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
52,470,627 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
71,991,129 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Nc1[nH]c(=O)ncc1F | CC1CCCC(CNc2nc(Nc3[nH]c(=O)ncc3F)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)O1 | BRD4 | 1 |
272,422,838 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1)OC | sEH | 1 |
36,191,383 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1cc(C#N)c(F)cc1N | NCCOc1cccnc1 | COc1ccc(Nc2nc(NCCOc3cccnc3)nc(Nc3cc(F)c(C#N)cc3OC)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
82,028,084 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1cc(Br)cn2ccnc12 | CSC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Br)cn4ccnc34)n2)CCOCC1 | sEH | 1 |
251,723,045 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | N#Cc1c(N)cccc1F | CC(CNc1nc(Nc2cccc(F)c2C#N)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
200,408,427 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
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