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Ligand

NameCHEMBL270703
Molecular formulaC24H42O4
IUPAC name(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Molecular weight394.596
Hydrogen bond acceptor4
Hydrogen bond donor4
XlogP3.8
SynonymsAC1NR3NF
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
5beta-Cholane-3alpha,7alpha,12alpha,24-tetrol
SCHEMBL1972907
BDBM50375567
[ Show all ]
Inchi KeyBMSROUVLRAQRBY-YHEMGIGTSA-N
Inchi IDInChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
PubChem CID5284055
ChEMBLCHEMBL270703
IUPHARN/A
BindingDB50375567
DrugBankN/A

Structure

SDF download

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

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
27743G-protein coupled bile acid receptor 1Q8TDU6GPBAR1Homo sapiens (Human)330

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