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 |
|---|---|---|---|---|---|---|
83,123,774 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1[nH][nH]c(=O)c1CCN | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCc2c(C)[nH][nH]c2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,993,400 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | N#Cc1ccc(N)cc1C(F)(F)F | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1 | sEH | 1 |
126,883,258 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | HSA | 1 |
241,476,168 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | Cl.NCCS(=O)(=O)Nc1ccccc1 | N#Cc1cc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
83,466,407 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4nnc5c(=O)[nH]ccn45)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2O1 | sEH | 1 |
82,086,416 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)no2)n1 | sEH | 1 |
83,205,680 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1cc(Cl)nc(Cl)n1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nc(Cl)n3)n2)c1C | sEH | 1 |
31,503,427 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cccnc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cnc(OC)cc2C(=O)N[Dy])nc(Nc2cccnc2Cl)n1 | HSA | 1 |
127,730,847 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCC1CC2(CC2)CO1 | COc1ccc(Nc2nc(NCC3CC4(CC4)CO3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
22,745,394 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ccc2c(c1)CNC2=O | Cc1cnc(CN)s1 | CCOc1cc(Nc2nc(NCc3ncc(C)s3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 1 |
124,062,318 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
275,566,761 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cnc(Cl)nc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cnc(Cl)nc2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
122,991,646 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc(-n3cncn3)c2)n1 | HSA | 1 |
220,739,935 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2cncc(C(=O)N[Dy])n2)n1 | HSA | 1 |
82,692,056 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3ccc4cc(Br)ccc4c3)n2)CC1 | sEH | 1 |
82,710,269 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | COc1cccc(N)c1F | COc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccnc3[N+](=O)[O-])n2)c1F | sEH | 1 |
27,414,797 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cc(N)ccc1F | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)OC)c3)n2)c1 | sEH | 1 |
168,285,844 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)c(C#N)c1C | HSA | 1 |
235,835,963 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc[nH]n1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCc2cncc(F)c2)nc(Nc2cc[nH]n2)n1 | sEH | 1 |
82,793,138 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3noc4ccc(F)cc34)n2)c1 | sEH | 1 |
263,384,092 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.NCc1nnc2ncccn12 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2cccnc2)nc(NCc2nnc3ncccn23)n1)N[Dy] | HSA | 1 |
152,103,610 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
243,172,226 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Cc1cc2cc(CN)ccc2[nH]1 | COC[C@H](CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1)OC | sEH | 1 |
82,382,162 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
138,251,842 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | HSA | 1 |
81,484,158 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cc(F)c(F)c(F)c3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)ccc1=O | BRD4 | 1 |
82,639,202 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | NCc1cccnc1OC(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccnc3OC(F)F)nc(Nc3ccc(O)cc3C(F)(F)F)n2)CC1 | sEH | 1 |
83,793,572 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3ccccc3-c3nnn[nH]3)n2)CC1 | sEH | 1 |
82,136,648 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)cnc2O)n1 | sEH | 1 |
206,853,970 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])c1ccc2cc(Nc3nc(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)nc(Nc4ncnc5[nH]cnc45)n3)ccc2c1 | HSA | 1 |
33,912,825 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CN.Cl.Cl | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cccnc3N(C)C)nc(NCc3cccnc3N(C)C)n2)c1 | BRD4 | 1 |
82,239,992 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(NCc2nnn(C)c2C(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
127,139,378 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCCC2CSC2)nc(NCc2nc(-c3ccco3)n[nH]2)n1 | sEH | 1 |
110,396,244 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1nn(CCN)c(C)c1Cl | Cc1cc(Nc2nc(NCCn3nc(C)c(Cl)c3C)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)ccc1O | BRD4 | 1 |
83,384,477 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | NCCC1CCOC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CCOC3)nc(NCCC3CCCC3(F)F)n2)CC1 | sEH | 1 |
227,557,758 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
31,154,107 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCc1cccc2cc[nH]c12 | Nc1ccc2nccn2c1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cccc4cc[nH]c34)nc(Nc3ccc4nccn4c3)n2)cn1 | HSA | 1 |
83,868,611 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nccnc2Br)n1 | sEH | 1 |
26,998,770 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1cccnc1OC(F)F | COC(=O)CC(Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
42,997,057 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc(-c2ccccc2Cl)cs1 | CSc1ncc(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)c(C(=O)N[Dy])n1 | HSA | 1 |
184,776,826 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)c1Cl | HSA | 1 |
169,849,597 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cccc(N3CCCC3)c2)n1 | HSA | 1 |
222,250,603 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccncc1Nc1nc(Nc2nncs2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
116,669,823 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1cccnc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,158,554 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1cc(F)ccn1 | Cc1sc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)ccn3)n2)c1Br | sEH | 1 |
126,255,183 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccc3ncccc3c2)n1 | BRD4 | 1 |
36,804,514 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1cncc(N)n1 | COc1ccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3cncc(OC)n3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
74,211,228 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CCOc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
81,809,042 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4nc5c(F)c(F)ccc5[nH]4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)nc2)CC1 | sEH | 1 |
72,931,345 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(Nc2cncc(F)c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | HSA | 1 |
82,524,017 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | Nc1c(O)ncnc1O | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccccc3CN3CCCC3=O)nc(Nc3c(O)ncnc3O)n2)CC1 | sEH | 1 |
169,828,656 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NCc1nc2c(s1)CCCCC2 | O=C1OCc2cc(Nc3nc(NCc4nc5c(s4)CCCCC5)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,582,222 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | NCCCc1cc(=O)[nH][nH]1 | O=c1cc(CCCNc2nc(NCCc3coc4ccccc34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH][nH]1 | sEH | 1 |
19,458,081 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(OC(F)F)cc1 | NCc1cc2c(s1)CCSC2 | CC(OC(C)(C)C)C(Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc(OC(F)F)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,626,257 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)n1 | sEH | 1 |
84,178,612 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | COc1ccncc1CN | COc1cncc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCc3cnccc3OC)n2)n1 | HSA | 1 |
167,292,804 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)ccc1=O | BRD4 | 1 |
117,221,191 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc3nccn3c2)n1 | HSA | 1 |
187,163,546 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2cc(Cl)ncn2)n1 | sEH | 1 |
82,500,419 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCCCC4)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)CC1 | sEH | 1 |
212,867,746 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | N#Cc1nc[nH]c1N | Cc1ccncc1Nc1nc(Nc2cccc(F)c2C(=O)N[Dy])nc(Nc2[nH]cnc2C#N)n1 | HSA | 1 |
55,619,681 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)c(Cl)c1 | sEH | 1 |
229,088,691 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | NCc1nc2ccccc2s1 | COc1ncc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
92,040,435 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
294,668,155 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCc3cncc(F)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c(C)c1Cl | HSA | 1 |
255,589,742 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | sEH | 1 |
123,288,420 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | NCc1cc2c(s1)CCSC2 | COC(=O)c1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
82,118,057 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCc1cccs1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCc3cccs3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
82,121,516 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c(C)ccnc3Cl)n2)[nH]1 | sEH | 1 |
83,852,057 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(Nc3ncc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
16,701,762 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)cc(F)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1cc(F)cc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
121,800,837 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
89,201,082 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cl.Cl.NCc1cc(=O)nc[nH]1 | O=C1OCc2cc(Nc3nc(NCc4cc(=O)nc[nH]4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
266,068,470 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Nc1cccc(OCc2ccccc2)c1 | COc1cc(C#N)c(F)cc1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
117,696,908 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc(F)c(C(F)(F)F)c1 | CC(C)(CCC#N)CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
82,723,172 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Br)cn3)n2)c(CO)c1 | sEH | 1 |
122,070,392 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COc1cnc(N)nc1 | COc1cnc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)nc1 | sEH | 1 |
72,990,138 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3nnc(S)s3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
117,695,297 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CC12CCC(CN)(C1)OC2.Cl | CC(C)(CCC#N)CNc1nc(NCC23CCC(C)(CO2)C3)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
19,168,289 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc[nH]1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ccc[nH]3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)sc1Br | sEH | 1 |
256,117,188 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CCC(CC)(CN)OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCC(CC)(CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1)OC | BRD4 | 1 |
284,928,057 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCC3CCOCC34CCCC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(C)n1 | BRD4 | 1 |
82,334,117 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
118,924,290 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1c(Br)cncc1CN.Cl.Cl | COC(=O)c1cc(Nc2nc(NCc3cncc(Br)c3C)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
82,856,663 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | CN1CCN(Cc2ccccc2N)CC1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccccc2CN2CCN(C)CC2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
82,789,511 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1n[nH]c2ncccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncncc3Br)nc(Nc3n[nH]c4ncccc34)n2)CC1 | sEH | 1 |
16,470,726 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | CCS(=O)(=O)N1CC(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)C1 | BRD4 | 1 |
189,977,998 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1ccccc1-c1csc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)n1 | HSA | 1 |
18,283,545 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | NCC(c1cccc(F)c1)N1CCOCC1 | CC(C)CC(Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
217,778,009 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ncccc1Nc1nc(Nc2cncc(F)c2)nc(Nc2ccc3cnccc3c2)n1 | sEH | 1 |
165,316,606 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)[nH]c1=O | HSA | 1 |
187,669,224 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCc1cccc(C(=O)N2CCCC2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)on2)c1 | BRD4 | 1 |
97,512,737 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)sc2c1CCCC2 | sEH | 1 |
179,605,989 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | NCc1nc2ccccc2s1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | BRD4 | 1 |
17,727,702 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Br)ccc1N | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COc1nc(Br)ccc1Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
74,961,636 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,706,015 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3ccccc3-c3nnn[nH]3)n2)CC1 | sEH | 1 |
81,763,703 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Nc1nc2cccc(Br)n2n1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3cccc(Br)n3n2)n1)Oc1ccc(Cl)cc1 | sEH | 1 |
81,916,889 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(OC)C3CCOC3)n2)n1 | sEH | 1 |
116,007,744 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cncc(F)c1 | Cn1cc(Nc2nc(Nc3cncc(F)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
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