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GPCR

Name	G-protein coupled bile acid receptor 1
Species	Homo sapiens (Human)
Gene	GPBAR1
Synonym	G-protein coupled receptor GPCR19 TGR5 BG37 G protein-coupled bile acid receptor 1 membrane-type receptor for bile acids M-BAR hGPCR19 hBG37 GPCR19 GPBAR1 GPBA receptor GPR131 [ Show all ]
Disease	Type 2 diabetes Metabolic disorders
Length	330
Amino acid sequence	MTPNSTGEVPSPIPKGALGLSLALASLIITANLLLALGIAWDRRLRSPPAGCFFLSLLLAGLLTGLALPTLPGLWNQSRRGYWSCLLVYLAPNFSFLSLLANLLLVHGERYMAVLRPLQPPGSIRLALLLTWAGPLLFASLPALGWNHWTPGANCSSQAIFPAPYLYLEVYGLLLPAVGAAAFLSVRVLATAHRQLQDICRLERAVCRDEPSALARALTWRQARAQAGAMLLFGLCWGPYVATLLLSVLAYEQRPPLGPGTLLSLLSLGSASAAAVPVAMGLGDQRYTAPWRAAAQRCLQGLWGRASRDSPGPSIAYHPSSQSSVDLDLN
UniProt	Q8TDU6
Protein Data Bank	N/A
GPCR-HGmod model	Q8TDU6
3D structure model	This predicted structure model is from GPCR-EXP Q8TDU6.
BioLiP	N/A
Therapeutic Target Database	T86273
ChEMBL	CHEMBL5409
IUPHAR	37
DrugBank	BE0005788

Ligand

Name	INT-777
Molecular formula	C27H46O5
IUPAC name	(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-2-methylpentanoic acid
Molecular weight	450.66
Hydrogen bond acceptor	5
Hydrogen bond donor	4
XlogP	4.9
Synonyms	D0B7AH SCHEMBL593390 3740AH C27H46O5 INT 777 UTD8BCW6B8 6alpha-ethyl-23(S)-methyl-cholic acid Cholane-23-carboxylic acid, 6-ethyl-3,7,12-trihydroxy-, (3alpha,5beta,6alpha,7alpha,12alpha,23S)- MolPort-039-139-682 (2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-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]-2-methylpentanoic acid AKOS027384000 GTPL7048 TGR5 agonist (oral, metabolic disorder), Intercept ZINC43207363 6alpha-Ethyl-23(S)-methylcholic acid CS-3199 S-EMCA 1199796-29-6 BDBM50300199 HY-15677 UNII-UTD8BCW6B8 6A-Ethyl-23(S)-methylcholic acid CHEMBL567640 INT777 [ Show all ]
Inchi Key	NPBCMXATLRCCLF-IRRLEISYSA-N
Inchi ID	InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
PubChem CID	45483949
ChEMBL	CHEMBL567640
IUPHAR	7048
BindingDB	50300199
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	103.0 %	PMID24007860	ChEMBL
EC50	166.0 nM	PMID24900564	BindingDB,ChEMBL
EC50	180.0 nM	PMID24900622	BindingDB,ChEMBL
EC50	293.0 nM	PMID25082126	BindingDB,ChEMBL
EC50	820.0 nM	PMID24900463	BindingDB,ChEMBL
EC50	1230.0 nM	PMID24007860	BindingDB,ChEMBL
EC50	3440.0 nM	PMID20014870	BindingDB,ChEMBL
EC50	5540.0 nM	PMID24900564	BindingDB,ChEMBL
EC50	13000.0 nM	PMID23831134	BindingDB,ChEMBL
Efficacy	95.0 %	PMID20014870	ChEMBL
Efficacy	166.0 %	PMID24900463	ChEMBL

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