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Ligand

NameCHEMBL3401351
Molecular formulaC25H42O3
IUPAC name(2S,4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
Molecular weight390.608
Hydrogen bond acceptor3
Hydrogen bond donor2
XlogP6.8
Synonyms(23S)-3alpha-Hydroxy-23-methyl-5beta-cholane-24-oic acid
BDBM50065435
DNTJEWIAGFGJKP-DCOQOMBNSA-N
23(S)-Methyl-3alpha-hydroxy-5beta-cholan-24-oic acid
SCHEMBL592955
Inchi KeyDNTJEWIAGFGJKP-DCOQOMBNSA-N
Inchi IDInChI=1S/C25H42O3/c1-15(13-16(2)23(27)28)20-7-8-21-19-6-5-17-14-18(26)9-11-24(17,3)22(19)10-12-25(20,21)4/h15-22,26H,5-14H2,1-4H3,(H,27,28)/t15-,16+,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1
PubChem CID66737876
ChEMBLCHEMBL3401351
IUPHARN/A
BindingDB50065435
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
444242G-protein coupled bile acid receptor 1Q8TDU6GPBAR1Homo sapiens (Human)330

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