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Ligand

NameCHEMBL3329940
Molecular formulaC23H40O3
IUPAC name(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-hydroxybutan-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-diol
Molecular weight364.57
Hydrogen bond acceptor3
Hydrogen bond donor3
XlogP4.7
Synonyms24-Nor-5beta-cholane-3alpha,7beta,23-triol
BDBM50098804
LMST04060010
(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-hydroxybutan-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-diol
SCHEMBL19065001
[ Show all ]
Inchi KeyAQLBTYPFUGRFQI-KHLWDBHXSA-N
Inchi IDInChI=1S/C23H40O3/c1-14(8-11-24)17-4-5-18-21-19(7-10-23(17,18)3)22(2)9-6-16(25)12-15(22)13-20(21)26/h14-21,24-26H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1
PubChem CID5284305
ChEMBLCHEMBL3329940
IUPHARN/A
BindingDB50098804
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
442164G-protein coupled bile acid receptor 1Q8TDU6GPBAR1Homo sapiens (Human)330

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