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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	TAUROCHENODEOXYCHOLIC ACID
Molecular formula	C26H45NO6S
IUPAC name	2-[[(4R)-4-[(3R,5S,7R,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	AKOS025290383 Chenodeoxycholyltaurine HY-N2027 ST24049328 TCDCA 12-Deoxycholyltaurine Sodium Salt 2-[[(4R)-4-[(3R,5S,7R,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 C26H45NO6S Chenyltaurine Sodium Salt N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)-taurine UNII-JIY1ILR284 component BHTRKEVKTKCXOH-BJLOMENOSA-N 2-([3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan24-yl]amino)ethanesulfonic acid 7211AB CHEMBL185878 Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)- SCHEMBL20261728 Taurochenodesoxycholic acid 2-[(4R)-4-[(1S,2S,5R,7S,9R,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 BDBM50375595 Chenodeoxycholyltaurine Sodium Salt LMST05040005 Taurine chenodeoxycholate TUD 12-Desoxycholyltaurine 3a,7a-Dihydroxy-N-(2-sulfoethyl)-5b-cholan-24-amide 516-35-8 CHEBI:16525 CS-6329 N-(3\|A,7\|A-dihydroxy-5\|A-cholan-24-oyl)taurine Sodium Salt Taurochenodeoxycholic Acid-D5 ZINC5822376 2-[(3a,7a-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate AC1L8TKZ Chenodeoxycholoyltaurine GTPL4747 SCHEMBL56780 Taurochenodesoxycholic Acid Sodium Salt 12-Deoxycholyltaurine 2-[[(3\|A,5\|A,7\|A)-3,7-Dihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic Acid Sodium Salt C05465 Chenyltaurine n-(3a,7a-dihydroxy-5b-cholan-24-oyl)-taurine Taurochenodeoxycholate UNII-651KU15938 12-Desoxycholyltaurine Sodium Salt 3\|A,7\|A-Dihydroxy-N-(2-sulfoethyl)-5\|A-cholan-24-amide 651KU15938 D02YJL NCI60_028900 Taurochenodesoxycholate 2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid [ Show all ]
Inchi Key	BHTRKEVKTKCXOH-BJLOMENOSA-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	387316
ChEMBL	CHEMBL185878
IUPHAR	N/A
BindingDB	50375595
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	92.0 %	PMID26435512	ChEMBL
EC50	1920.0 nM	PMID18307294	BindingDB,ChEMBL
EC50	2300.0 nM	PMID26435512	ChEMBL
EC50	29570.0 nM	PMID26435512	ChEMBL
Efficacy	103.0 %	PMID18307294	ChEMBL

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