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 |
|---|---|---|---|---|---|---|
141,254,265 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3cc(C#N)ccn3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)nc1C | BRD4 | 0 |
260,506,967 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | Nc1nc(Br)cn2ccnc12 | CCOc1cc2c(cc1CNc1nc(Nc3nc(Br)cn4ccnc34)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n1)OC(C)C2 | sEH | 0 |
125,033,664 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(Nc3c4c(cc5c3CCC5)CCC4)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
155,838,485 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(C)Cn1cnc2c(Nc3nc(Nc4ccc([N+](=O)[O-])c(Br)c4)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)nc3ccccc3c21 | sEH | 0 |
173,462,362 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | NCc1cccc(C(F)(F)F)c1 | COc1c(F)cccc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
118,402,558 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(NCC23CC=CC(C2)OC3)n1 | HSA | 0 |
227,871,291 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cc1cc(N)cc(F)c1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2cc(C)cc(F)c2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | BRD4 | 0 |
69,709,290 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncccc1CO | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(Nc3ncccc3CO)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)n(C(C)C)n1 | BRD4 | 0 |
127,786,503 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(NCc3ccc(SC)c(C#N)c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
125,762,923 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCCc3nc4c(s3)COCC4)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)[nH]1 | HSA | 0 |
62,892,917 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cl.NCCC1CC1 | Cn1cc(C[C@@H](Nc2nc(NCCC3CC3)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)C(=O)N[Dy])c2ccccc21 | sEH | 0 |
146,521,205 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Nc1ccc(F)c(Cl)c1F | N#CC1(NC(=O)CNc2nc(Nc3ccc(F)c(Cl)c3F)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
56,564,071 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccnc1Cl | NCC1CCC2CC2C1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC3CCC4CC4C3)nc(Nc3cccnc3Cl)n2)cc1 | HSA | 0 |
222,018,836 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2cnccc2C(=O)N[Dy])n1)S(C)=O | sEH | 0 |
289,787,833 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2nccnc2Br)n1 | HSA | 0 |
60,432,288 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cnsc1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1cccc(Nc2nc(NCc3cnsc3)nc(NCC3CCN(CC(F)F)CC3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
112,303,622 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CCC(CNc1nc(Nc2cc(Cl)c(C)cc2[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1)Oc1ccccc1C | sEH | 0 |
106,044,370 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)n(C(C)C)n1 | HSA | 0 |
261,875,508 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Cc1ccccc1-c1csc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)n1 | BRD4 | 0 |
212,051,451 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | NCc1noc2c1COCC2 | Cn1ccnc1Nc1nc(NCc2noc3c2COCC3)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | BRD4 | 0 |
229,876,425 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | NCC12CC=CC(C1)OC2 | C#CCOc1ccc(CNc2nc(NCC34CC=CC(C3)OC4)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
8,633,737 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccnc(Cl)c1 | Nc1cc(F)c(F)cc1Br | C=CCC[C@@H](Nc1nc(Nc2ccnc(Cl)c2)nc(Nc2cc(F)c(F)cc2Br)n1)C(=O)N[Dy] | HSA | 0 |
103,982,042 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.NCCNC(=O)c1ccno1 | O=C(NCCNc1nc(NCCn2cnc3ccsc3c2=O)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1)c1ccno1 | sEH | 0 |
130,130,078 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
141,586,541 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)cc1C(F)(F)F | sEH | 0 |
183,470,529 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cn1nccc1N | Cc1ncc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3ccnn3C)n2)cc1Br | BRD4 | 0 |
86,675,807 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1ccnc(Cl)n1 | O=C(NCCNc1nc(Nc2ccnc(Cl)n2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1)c1ccn[nH]1 | sEH | 0 |
115,435,334 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | sEH | 0 |
272,565,105 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1ccc([N+](=O)[O-])c(F)c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
186,581,793 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3cccc(OC)c3F)n2)nc1C | BRD4 | 0 |
173,095,422 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
48,558,899 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1cnc(CN)s1 | Cc1cc(Br)c(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCc3ncc(C)s3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
241,798,548 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(COC[C@H]1CCCN1c1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)N[Dy] | BRD4 | 0 |
189,673,606 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CCOC(=O)c1ccc(O)c(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)c1 | HSA | 0 |
119,477,405 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCCOCC(F)F | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCCOCC(F)F)nc(NCC2(CO)CC3C=CC2C3)n1 | sEH | 0 |
1,768,597 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cc(O)ccn1 | Cc1ccc(CN)nc1C.Cl.Cl | C#CC[C@@H](Nc1nc(NCc2ccc(C)c(C)n2)nc(Nc2cc(O)ccn2)n1)C(=O)N[Dy] | HSA | 0 |
148,099,138 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3cncc(F)c3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
57,786,245 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(CN)CCS(C)(=O)=O.Cl | Nc1ccc(O)cc1C(F)(F)F | Cc1ccc(Nc2nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc3ccc(O)cc3C(F)(F)F)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
168,406,773 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCc3ccno3)nc(Nc3nc4ccccc4s3)n2)c1 | BRD4 | 0 |
115,191,305 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3cc(=O)c(O)co3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)[nH]c1=O | sEH | 0 |
63,337,629 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN1CC(CCN)CC1=O | Nc1ncc[nH]c1=O | CN1CC(CCNc2nc(Nc3ncc[nH]c3=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)CC1=O | BRD4 | 0 |
159,312,430 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1cc(N2CCCC2)ccn1 | COc1cc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3cc(N4CCCC4)ccn3)n2)ccn1 | HSA | 0 |
144,646,932 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1cnc(Br)cn1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(Nc3cnc(Br)cn3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)c1Cl | BRD4 | 0 |
272,924,860 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)n1C | HSA | 0 |
18,138,676 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 0 |
110,769,169 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCC2(N3CCOCC3)CC2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | HSA | 0 |
220,569,029 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(N[Dy])c1cncc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(NCC3CCN(c4ccc(Br)cc4)C3)n2)n1 | sEH | 0 |
141,669,900 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
109,883,593 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
24,070,830 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | Nc1ccc2c(c1)COC2=O | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(Nc3cccc(CC)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
214,826,298 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])nc(Nc2nc(Cl)c(Cl)nc2C(=O)OC)n1 | BRD4 | 0 |
54,013,315 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCCc1ccno1 | Cl.NCc1noc2ccc(F)cc12 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3ccno3)nc(NCc3noc4ccc(F)cc34)n2)c1C | HSA | 0 |
286,743,208 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(CNc1nc(NCc2ccc(O)c3ncccc23)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1)CC(N)=O | HSA | 0 |
145,966,187 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3ncccc3CO)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
155,779,411 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3nccnc3Cl)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
157,039,943 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccccc2CN2CCN(C)CC2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
156,312,847 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncccc1F | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(NCc2ncccc2F)n1 | HSA | 0 |
72,285,855 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CS(=O)C1(CN)CCC1 | Cc1cc(Nc2nc(NCC3(S(C)=O)CCC3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)on1 | BRD4 | 0 |
77,962,251 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NCc1nc(-c2ccsc2)no1 | O=C1c2ccccc2S(=O)(=O)N1CCNc1nc(NCc2nc(-c3ccsc3)no2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | BRD4 | 0 |
85,325,780 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Nc1ccc2c(c1)COC2=O | Cc1cc(Cl)nnc1Nc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | sEH | 0 |
275,822,980 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | CSc1nnc(CN)s1 | COC(=O)c1cccc(Nc2nc(NCc3nnc(SC)s3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)n1 | HSA | 0 |
135,465,734 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cc(C)ncn3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)sc1Br | sEH | 0 |
186,187,854 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1)S(C)=O | BRD4 | 0 |
65,113,669 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1ccncn1 | NCc1ccsc1Br | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccncn3)nc(NCc3ccsc3Br)n2)C(=O)N[Dy])cc1 | HSA | 0 |
366,339 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2ccc(O)c(C)c2)n1 | BRD4 | 0 |
138,448,485 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | NCCc1ncc(Br)s1 | CCC#CCNc1nc(NCCc2ncc(Br)s2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | BRD4 | 0 |
22,304,931 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCc1ncc[nH]1 | COC(=O)c1cc(N)cc(F)c1 | CCOc1cc(Nc2nc(NCc3ncc[nH]3)nc(Nc3cc(F)cc(C(=O)OC)c3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
227,475,003 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCC4CCOCC45CCCC5)nc(Nc4cc(F)c(F)c(F)c4)n3)sc2c1 | BRD4 | 0 |
50,924,365 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)n1 | HSA | 0 |
14,937,709 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCCN1CC2CCC1C2 | NCC1(CO)CC=CC1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCCN3CC4CCC3C4)nc(NCC3(CO)CC=CC3)n2)C1C(=O)N[Dy] | HSA | 0 |
25,679,935 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CN(c1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | HSA | 0 |
184,749,662 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1c(O)ncnc1O | O=C(N[Dy])c1ccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3c(O)ncnc3O)n2)cc1Cl | sEH | 0 |
187,000,340 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | CSSCCN.Cl | CSSCCNc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2cccc(F)c2C#N)n1 | sEH | 0 |
60,430,766 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1cccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)c1C(=O)N[Dy] | sEH | 0 |
405,502 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | CC1(CN)CCC2(CC1)OCCO2 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCCOc2cccc(C)c2C)nc(NCC2(C)CCC3(CC2)OCCO3)n1 | HSA | 0 |
215,433,680 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])c1c(Nc2nc(NCc3ccc4ccccc4n3)nc(NCc3cc(=O)c(O)co3)n2)cccc1[N+](=O)[O-] | sEH | 0 |
12,629,904 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
48,490,497 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1nn(CCN)c(C)c1Cl | Cc1cc(Br)c(Nc2nc(NCCn3nc(C)c(Cl)c3C)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
70,097,192 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cc(N)cnc1Br | Cl.NCc1ccsc1C(F)(F)F | Cc1cc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cnc1Br | sEH | 0 |
160,156,111 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)C(=O)NCCN.Cl | COC(=O)c1ccc2nc(N)sc2c1 | C=C(C)C(=O)NCCNc1nc(Nc2nc3ccc(C(=O)OC)cc3s2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | HSA | 0 |
149,377,164 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Nc1c2ccccc2nc2ccccc12 | CCON(CC)C(=O)CNc1nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)nc(Nc2c3ccccc3nc3ccccc23)n1 | BRD4 | 0 |
265,041,331 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COc1ncccc1Nc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 0 |
243,667,204 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 0 |
6,738,979 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1scnc1N | Cl.NCCC1CC2(CCC2)CO1 | C=CCC(Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2ncsc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 0 |
80,046,738 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3nc4cnccc4s3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)nc1 | BRD4 | 0 |
231,602,458 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cnc(Nc2nc(NC[C@@H]3CCCO3)nc(Nc3ncnc4[nH]ncc34)n2)s1 | HSA | 0 |
47,489,219 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | sEH | 0 |
218,562,376 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1cc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3nc4ccc(Cl)cc4s3)n2)ccn1 | HSA | 0 |
166,865,745 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cc1ccc(C#N)cc1N | COC(=O)c1cc(Nc2nc(Nc3cc(C#N)ccc3C)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)ccc1Cl | BRD4 | 0 |
184,237,459 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | COc1c(N)ncnc1Cl | CCOC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2ncnc(Cl)c2OC)n1)CN(C)C | HSA | 0 |
65,126,268 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Br)ccc1CO | NCC1CN2CCN1CC2 | N#Cc1ccc(C[C@@H](Nc2nc(NCC3CN4CCN3CC4)nc(Nc3cc(Br)ccc3CO)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
142,473,969 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(Nc3cc(Br)ccn3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c1 | BRD4 | 0 |
116,854,920 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COc1cnc(Nc2nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
116,352,482 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c(Br)n1 | sEH | 0 |
205,445,926 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCCS(=O)(=O)c4ccc(Cl)cc4)nc(Nc4ccc([N+](=O)[O-])cc4C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | HSA | 0 |
35,307,231 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1nn(C)c2ncc(CN)cc12.Cl | NCC(c1cccs1)N1CCOCC1 | COc1ccc(C[C@H](Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(NCC(c3cccs3)N3CCOCC3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
138,261,170 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C1CCC(N2Cc3c(Nc4nc(Nc5c(C(=O)N[Dy])ccc(Br)c5F)nc(Nc5cccc6c(=O)[nH][nH]c(=O)c56)n4)cccc3C2=O)C(=O)N1 | sEH | 0 |
288,816,746 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
58,005,152 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(Cl)c(N)c1.Cl | Cn1nnc(N)n1 | COc1ccc(Cl)c(Nc2nc(Nc3nnn(C)n3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
289,513,574 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)CCC1 | sEH | 0 |
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