OBETICHOLIC ACID

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC A05AA04
UNII 0462Z4S4OZ
EPA CompTox DTXSID20196671

Structure

InChI Key ZXERDUOLZKYMJM-ZWECCWDJSA-N
Smiles CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChI
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H44O4
Molecular Weight 420.63
AlogP 5.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 77.76
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Bile acid receptor FXR agonist AGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- - - - 29
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Steroid-like ligand receptor
23.7-918 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
10-710 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
10-918 - - - 29

Target Conservation

Protein: Bile acid receptor FXR
Description: Bile acid receptor
Organism : Homo sapiens
Q96RI1 ENSG00000012504

Related Entries

Cross References

Resources Reference
ChEBI 43602
ChEMBL CHEMBL566315
DrugBank DB05990
DrugCentral 5155
FDA SRS 0462Z4S4OZ
Guide to Pharmacology 3435
KEGG C15636
PDB CHC
PubChem 447715
SureChEMBL SCHEMBL715823
ZINC ZINC000014164617
CONTENTS