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Ligand

Namecholic acid
Molecular formulaC24H40O5
IUPAC name(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular weight408.579
Hydrogen bond acceptor5
Hydrogen bond donor4
XlogP3.6
SynonymsCholsaeure [German]
3alpha,7alpha,12alpha-Trihydroxycholanic acid
DTXSID6040660
5a-Allocholic acid
K446
[ Show all ]
Inchi KeyBHQCQFFYRZLCQQ-OELDTZBJSA-N
Inchi IDInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
PubChem CID221493
ChEMBLCHEMBL205596
IUPHAR609
BindingDB21680
DrugBankDB02659

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
23963G-protein coupled bile acid receptor 1Q8TDU6GPBAR1Homo sapiens (Human)330
23964G-protein coupled bile acid receptor 1Q80SS6Gpbar1Mus musculus (Mouse)329

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