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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	Tauroursodeoxycholic acid
Molecular formula	C26H45NO6S
IUPAC name	2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonic acid
Molecular weight	499.707
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	3.6
Synonyms	HY-19696 SC-19467 Tauroursodeoxycholic acid (6CI,7CI) Ursodeoxycholyltaurine 14605-22-2 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-Dihydroxy-24-Oxocholan-24-Yl]amino}ethanesulfonic Acid 5D5 A-7558 D03RKW MolPort-003-959-640 Sodium tauroursodeoxycholate, >=95% Tauroursodesoxycholic acid 2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide C16868 EX-A730 N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)taurine Tauroursodeoxycholate UNII-60EUX8MN5X 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid 3\|A,7\|A-Dihydroxy-5\|A-cholanoyltaurine CHEMBL272427 LMST05040015 SCHEMBL40764 Tauroursodeoxycholic acid sodium salt ZINC3914813 2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid 2-{[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonic acid 605T222 A808445 DB08834 N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-Taurine Taurine, N-(3-alpha,7-beta-dihydroxy-5-beta-cholan-24-oyl)-, (8CI) TUDA 2-[(3alpha,7beta-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid 3alpha,7beta-dihydroxy-5beta-cholanoyltaurine CHEBI:80774 GTPL4746 N-ursodeoxycholoyltaurine UR 906 130656-42-7 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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]-1-oxopentyl]amino]ethanesulfonic acid CS-0016289 MFCD00065451 Sodium tauroursodeoxycholate Tauroursodeoxycholic acid;TUDCA 2-(((3-alpha,5-beta,7-beta)-3,7-Dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid 35807-85-3 60EUX8MN5X BDBM50236230 Ethanesulfonic acid, 2-(((3-alpha,5-beta,7-beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)- N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-taurine Taurolite TUDCA 2-[(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid 3\|A,7\|A-Dihydroxy-5\|A-cholan-24-oic acid N-(2-sulfoethyl)amide [ Show all ]
Inchi Key	BHTRKEVKTKCXOH-LBSADWJPSA-N
Inchi ID	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
PubChem CID	9848818
ChEMBL	CHEMBL272427
IUPHAR	N/A
BindingDB	50236230
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	39.0 %	PMID26435512	ChEMBL
EC50	30000.0 nM	PMID18307294	BindingDB,ChEMBL
EC50	50500.0 nM	PMID26435512	ChEMBL
EC50	105150.0 nM	PMID26435512	ChEMBL
Efficacy	97.0 %	PMID18307294	ChEMBL

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