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Ligand

NameCHEMBL212641
Molecular formulaC33H49NO4
IUPAC name[(E)-3-phenylprop-2-enyl] N-[(3R)-3-[(3R,7R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate
Molecular weight523.758
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP7.3
Synonyms23-N-(carbocinnamyloxy)-3alpha,7alpha-dihydroxy-24-nor-5beta-cholan-23-amine
BDBM50190597
Inchi KeyCSHFDEXMEUXQFY-MMLFOPMYSA-N
Inchi IDInChI=1S/C33H49NO4/c1-22(15-18-34-31(37)38-19-7-10-23-8-5-4-6-9-23)26-11-12-27-30-28(14-17-33(26,27)3)32(2)16-13-25(35)20-24(32)21-29(30)36/h4-10,22,24-30,35-36H,11-21H2,1-3H3,(H,34,37)/b10-7+/t22-,24?,25-,26?,27?,28?,29-,30?,32+,33-/m1/s1
PubChem CID24742374
ChEMBLN/A
IUPHARN/A
BindingDB50190597
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
49464G-protein coupled bile acid receptor 1Q8TDU6GPBAR1Homo sapiens (Human)330

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