Compile Data Set for Download or QSAR
Found 6 Enz. Inhib. hit(s) with all data for entry = 50037788
TargetBile acid receptor(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50192927(CHEMBL373765 | acetic acid (1R,5bS,11aS,13R,13aS,1...)
Show SMILES CC(=O)OC[C@@]12CCC3C(C)(C)CCC[C@]3(C)C1C[C@@H](OC(C)=O)[C@]1(C)[C@H]3[C@H](O)OCC3=CCC21
Show InChI InChI=1S/C29H44O6/c1-17(30)34-16-29-13-10-20-26(3,4)11-7-12-27(20,5)22(29)14-23(35-18(2)31)28(6)21(29)9-8-19-15-33-25(32)24(19)28/h8,20-25,32H,7,9-16H2,1-6H3/t20?,21?,22?,23-,24-,25-,27+,28-,29-/m1/s1
Affinity DataIC50: 8.10E+3nMAssay Description:Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cellsMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM21725((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
Affinity DataIC50: 1.00E+4nMAssay Description:Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cellsMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50192928((1R,5bR,11aS,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,1...)
Show SMILES CO[C@@H]1OCC2=CCC3[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4C[C@@H](O)[C@]3(C)[C@@H]12
Show InChI InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17?,18?,19?,20-,21-,22-,24+,25+,26-/m1/s1
Affinity DataIC50: 2.48E+4nMAssay Description:Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cellsMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50192925(((1R,5bS,11aS,13R,13aS,13bS)-1,13-dihydroxy-8,8,11...)
Show SMILES CC(=O)OC[C@@]12CCC3C(C)(C)CCC[C@]3(C)C1C[C@@H](O)[C@]1(C)[C@H]3[C@H](O)OCC3=CCC21
Show InChI InChI=1S/C27H42O5/c1-16(28)32-15-27-12-9-18-24(2,3)10-6-11-25(18,4)20(27)13-21(29)26(5)19(27)8-7-17-14-31-23(30)22(17)26/h7,18-23,29-30H,6,8-15H2,1-5H3/t18?,19?,20?,21-,22-,23-,25+,26-,27-/m1/s1
Affinity DataIC50: 2.53E+4nMAssay Description:Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cellsMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50192926((1R,5bS,11aS,13R,13aS,13bS)-5b-(hydroxymethyl)-8,8...)
Show SMILES CC1(C)CCC[C@@]2(C)C1CC[C@@]1(CO)C3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)CC21
Show InChI InChI=1S/C25H40O4/c1-22(2)9-5-10-23(3)16(22)8-11-25(14-26)17-7-6-15-13-29-21(28)20(15)24(17,4)19(27)12-18(23)25/h6,16-21,26-28H,5,7-14H2,1-4H3/t16?,17?,18?,19-,20-,21-,23+,24-,25-/m1/s1
Affinity DataIC50: 6.45E+4nMAssay Description:Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cellsMore data for this Ligand-Target Pair
TargetBile acid receptor(Homo sapiens (Human))
Seoul National University

Curated by ChEMBL
LigandPNGBDBM50192924((1R,5bR,11aS,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,1...)
Show SMILES CC(=O)O[C@@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C
Show InChI InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18?,19?,20?,21-,22-,23-,25+,26+,27-/m1/s1
Affinity DataIC50: 8.11E+4nMAssay Description:Antagonist activity against FXR assessed as transactivation of luciferase reporter gene in CV1 cellsMore data for this Ligand-Target Pair