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 |
|---|---|---|---|---|---|---|
201,417,791 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)c1F | sEH | 0 |
289,683,090 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc3nccnc3c2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
42,847,341 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cc1cc(N)cc(F)c1 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | CSc1ncc(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3cc(C)cc(F)c3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
116,269,801 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NCc3c(Br)cncc3Br)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
256,296,702 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1ccc(N)nc1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(OC)cn2)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
68,970,866 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1c(CN)oc2ccc(F)cc12.Cl | COc1nc(Cl)ncc1N | COc1nc(Cl)ncc1Nc1nc(NCc2oc3ccc(F)cc3c2C)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
214,504,260 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2ccc3c(c2)OCCCO3)n1 | BRD4 | 0 |
170,128,886 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cl.Cl.NCCn1cccnc1=O | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCCn2cccnc2=O)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
43,409,583 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | NCc1cn2cccc(F)c2n1 | CSc1ncc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
96,978,000 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.Nc1ncns1 | CC(=O)Nc1cccc(Nc2nc(Nc3ncns3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
266,280,044 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCCc2nc(-c3ccccc3)c(C)s2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
79,507,036 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])C1(Nc2nc(NCc3ccc4ccccc4n3)nc(Nc3ncc([N+](=O)[O-])s3)n2)CCCCC1 | HSA | 0 |
252,703,870 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2nc(-c3cccnc3)cs2)n1)N[Dy] | HSA | 0 |
291,857,910 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc3cn[nH]c3c2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
162,528,130 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Nc1ccc2ncccc2c1 | COC(=O)c1nccnc1Nc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2ccc3ncccc3c2)n1 | HSA | 0 |
84,538,396 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 0 |
189,509,134 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cn1 | HSA | 0 |
104,659,011 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCCCC3(C)OCCO3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
16,903,475 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(CC(N)=O)CO1 | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)s1 | sEH | 0 |
236,677,662 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1ccc(CN)cc1C#N.Cl | Nc1ccc2cn[nH]c2c1 | COc1ccc(CNc2nc(Nc3ccc4cn[nH]c4c3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1C#N | BRD4 | 0 |
50,432,063 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Nc1nccs1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCC(O)CS(C)=O)nc(Nc2nccs2)n1 | sEH | 0 |
32,681,260 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | C#CCOc1ccc(CN)cc1.Cl | Cl.Cl.NCCC(=O)Nc1ccncc1 | C#CCOc1ccc(CNc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)cc1 | HSA | 0 |
280,839,406 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Cl.NCC1CC2CC1C1CC21 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCC2CC3CC2C2CC32)nc(Nc2cc(Br)ccc2CO)n1 | HSA | 0 |
65,347,175 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nccc(Cl)n1 | Nc1ccc(O)cc1C(F)(F)F | N#Cc1ccc(C[C@@H](Nc2nc(Nc3nccc(Cl)n3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)C(=O)N[Dy])cc1 | sEH | 0 |
107,809,955 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1ncc(Cl)cc1Cl | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2nc(F)cc(F)n2)nc(Nc2ncc(Cl)cc2Cl)n1 | sEH | 0 |
115,254,989 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])[C@@H](Nc1nc(NCC#Cc2cccnc2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)c1ccsc1 | sEH | 0 |
199,711,024 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(Nc3ccc(Cl)nc3C(=O)N[Dy])nc(Nc3cccc(F)c3C)n2)sc1C | HSA | 0 |
206,852,968 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 0 |
7,129,753 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCCF | Cl.Cn1cc(CN)c(=O)[nH]c1=O | C=CCC(Nc1nc(NCCCCF)nc(NCc2cn(C)c(=O)[nH]c2=O)n1)C(=O)N[Dy] | HSA | 0 |
43,531,220 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1nc(Cl)ccc1Cl | Nc1ccc2nccn2c1 | CSc1ncc(Nc2nc(Nc3ccc4nccn4c3)nc(Nc3nc(Cl)ccc3Cl)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
107,615,883 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | BRD4 | 0 |
224,792,856 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 0 |
170,792,507 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCc3cn(C(F)F)c4ccccc34)n2)c1Cl | sEH | 0 |
255,852,297 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(F)nc1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2ccc(F)nc2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
86,157,367 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | N#CC1=C(N)CCC1 | CCC1COCCN1CCNc1nc(NC2=C(C#N)CCC2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
194,142,558 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Nc1ccncc1[N+](=O)[O-] | COC1(C(F)(F)CNc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3ccncc3[N+](=O)[O-])n2)CCOCC1 | BRD4 | 0 |
148,051,938 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2cccc(-n3cncn3)c2)n1 | BRD4 | 0 |
175,262,084 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | sEH | 0 |
75,079,433 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])nc(Nc2cccc3cnccc23)n1 | sEH | 0 |
11,541,256 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cn1ccc(N)n1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3ccn(C)n3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
113,933,510 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])[C@@H](Nc1nc(NC[C@@H]2CCCO2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1)C1CCCCC1 | sEH | 0 |
80,206,235 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)CCC1 | sEH | 0 |
280,787,144 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1nc2ccccc2o1 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2nc3ccccc3o2)n1 | sEH | 0 |
20,470,648 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)nc(Cl)n1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | CCC(C)C(Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
86,707,699 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | C=CCSCCN | C=CCSCCNc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
93,584,398 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2cc[nH]c(=O)c2)n1 | HSA | 0 |
56,663,019 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | C=C(Cl)CN.Cl | Nc1ccc([N+](=O)[O-])c(Br)c1 | C=C(Cl)CNc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
68,490,711 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | N#Cc1ccc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
280,780,953 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NCCc3coc4ccccc34)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
167,209,338 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 0 |
260,557,634 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COC(=O)c1cc(N)ccc1C | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COC(=O)c1cc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)ccc1C | sEH | 0 |
10,954,348 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(CN)c1c(Cl)cccc1Cl | CC(CN)Cn1cccn1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCC(C)Cn3cccn3)nc(NCC(C)c3c(Cl)cccc3Cl)n2)C(=O)N[Dy])cc1 | HSA | 0 |
78,844,927 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc([N+](=O)[O-])c(N)n1 | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)n1 | HSA | 0 |
69,292,867 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1cnc(Cl)s1 | NCc1cnns1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3cnns3)nc(NCc3cnc(Cl)s3)n2)cc1 | HSA | 0 |
224,249,226 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(Nc4nc(C(F)(F)F)c(C(=O)N[Dy])s4)nc(Nc4ccc(F)c(Cl)c4F)n3)ccc12 | BRD4 | 0 |
74,863,575 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCc1ncon1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCN2CCC3(C2)OCCO3)nc(NCc2ncon2)n1 | BRD4 | 0 |
115,069,863 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2ncns2)n1)c1ccsc1 | BRD4 | 0 |
293,876,599 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCc2cc(F)cc(F)c2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | HSA | 0 |
33,841,859 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC1(C)CCOC1CCN | CC(CN)Cn1cccn1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCC3OCCC3(C)C)nc(NCC(C)Cn3cccn3)n2)c1 | sEH | 0 |
272,307,281 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4nc(-c5ccc(F)cc5)cs4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
65,174,252 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1ccc2c(c1)COC2=O | N#Cc1ccc(C[C@@H](Nc2nc(Nc3ccc4c(c3)COC4=O)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
65,820,714 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1sc(C)c(CN)c1Br.Cl | NCc1nc2ccccc2s1 | Cc1sc(C)c(CNc2nc(NCc3nc4ccccc4s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1Br | BRD4 | 0 |
105,949,086 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | CC1CC(CN)C(C)O1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CC(C)OC3C)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
106,322,999 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NCc2cccc3cc[nH]c23)n1 | sEH | 0 |
25,956,908 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc(Cl)nc1Cl | CC(O)(CN)c1ccsc1 | CN(c1nc(NCC(C)(O)c2ccsc2)nc(Nc2ccc(Cl)nc2Cl)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | sEH | 0 |
156,710,352 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | NCc1ccc(F)nc1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc(F)nc2)n1 | BRD4 | 0 |
67,167,646 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc(C#N)cc4[N+](=O)[O-])nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)nc12 | HSA | 0 |
225,389,055 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1ncnc(Cl)c1Cl | O=C1NCc2cc(Nc3nc(Nc4nc(Cl)ccc4C(=O)N[Dy])nc(Nc4ncnc(Cl)c4Cl)n3)ccc21 | BRD4 | 0 |
206,398,391 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCCn4cnc5ccsc5c4=O)nc(NCc4ccc(CN5C(=O)CNC5=O)cc4)n3)ccc2c1 | sEH | 0 |
264,839,764 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1nc(-c2ccsc2)no1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4nc(-c5ccsc5)no4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)nc2)CC1 | HSA | 0 |
64,056,664 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(F)c(F)cc1Br | Cl.NCc1ccsc1C(F)(F)F | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3cc(F)c(F)cc3Br)n2)cc1 | HSA | 0 |
145,919,158 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1nc(Cl)cc(Cl)c1Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2cncc(Cl)n2)n1 | HSA | 0 |
117,787,960 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCCNC(=O)c1ccno1 | CCSCCNc1nc(NCCNC(=O)c2ccno2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
232,529,096 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCC=Cc2cccnc2)nc(N2CCCC2C(=O)N[Dy])n1 | sEH | 0 |
152,625,846 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c1 | BRD4 | 0 |
53,931,193 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCC(F)(F)C(N)=O | CC12CCC(CN)(C1)OC2.Cl | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC34CCC(C)(CO3)C4)nc(NCC(F)(F)C(N)=O)n2)c1C | HSA | 0 |
101,950,835 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NC[C@@H]2CCCO2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 0 |
71,875,339 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1cccc(F)n1 | O=C(CC[C@H](Nc1nc(Nc2cccc(F)n2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)C(=O)N[Dy])OC1CCCCC1 | HSA | 0 |
42,210,973 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cccc(C(F)(F)F)n1 | Cl.Cl.NCc1cncc(F)c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(NCc3cccc(C(F)(F)F)n3)n2)c1 | HSA | 0 |
211,862,760 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(NCc2nnc(C3CCOC3)[nH]2)n1 | BRD4 | 0 |
245,128,248 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | NCC1CCC(F)(F)CC1 | C#CCOc1cccc(CNc2nc(NCC3CCC(F)(F)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | BRD4 | 0 |
54,303,501 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc(F)nc1 | Nc1ccc(Cl)cn1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(F)nc3)nc(Nc3ccc(Cl)cn3)n2)c1C | BRD4 | 0 |
81,820,498 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cc1cc(N)ncc1[N+](=O)[O-] | CCOC(=O)c1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)c([N+](=O)[O-])cn3)n2)n1 | HSA | 0 |
238,569,223 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1nccc(-c2cccnc2)n1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3nccc(-c4cccnc4)n3)n2)n1 | HSA | 0 |
242,403,837 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.NCC(F)(F)C(F)(F)F | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1 | BRD4 | 0 |
198,530,063 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cl.NCCOC1CCS(=O)(=O)C1 | COc1cc(CNc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)c2ccccc2n1 | sEH | 0 |
25,367,457 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CS(=O)(=O)c1ccc(N)cc1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
68,568,205 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cnc(Cl)c(Cl)c1 | NCc1ccsc1Br | N#Cc1ccc(Nc2nc(NCc3ccsc3Br)nc(Nc3cnc(Cl)c(Cl)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
103,615,847 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | NCc1ccc(C(=O)N2CCCC2)cc1 | CCOCCCNc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 0 |
229,591,150 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
180,001,230 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1cc(-c2cccc(Br)c2)no1 | COc1cc(Br)ccc1Nc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | BRD4 | 0 |
291,646,027 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCC2CCCCC(F)(F)C2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
184,309,005 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cn1ccc(N)n1 | COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ccn(C)n3)n2)cc1OC | BRD4 | 0 |
98,443,074 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1ccc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
30,334,660 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1cc(N)n(-c2ccccc2)n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2cc(C)nn2-c2ccccc2)n1 | HSA | 0 |
226,042,906 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4nccn4-c4ccccc4)nc(Nc4ccc5cc(Br)ccc5c4)n3)nc2c1 | HSA | 0 |
47,774,180 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)c1 | sEH | 0 |
84,135,895 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COc1cc2c(cc1CNc1nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)n1)OCO2 | HSA | 0 |
273,241,554 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Cl.NCc1cc(C(F)(F)F)co1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2cc(C(F)(F)F)co2)nc(Nc2cc(N3CCCC3)ccn2)n1)N[Dy] | BRD4 | 0 |
138,596,646 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cc(Br)ccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | BRD4 | 0 |
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