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GPCR

Name	G-protein coupled bile acid receptor 1
Species	Mus musculus (Mouse)
Gene	Gpbar1
Synonym	membrane-type receptor for bile acids M-BAR hGPCR19 GPR131 GPCR19 GPBAR1 GPBA receptor G protein-coupled bile acid receptor 1 BG37 TGR5 [ Show all ]
Disease	N/A for non-human GPCRs
Length	329
Amino acid sequence	MMTPNSTELSAIPMGVLGLSLALASLIVIANLLLALGIALDRHLRSPPAGCFFLSLLLAGLLTGLALPMLPGLWSRNHQGYWSCLLLHLTPNFCFLSLLANLLLVHGERYMAVLQPLRPHGSVRLALFLTWVSSLFFASLPALGWNHWSPDANCSSQAVFPAPYLYLEVYGLLLPAVGATALLSVRVLATAHRQLCEIRRLERAVCRDVPSTLARALTWRQARAQAGATLLFLLCWGPYVATLLLSVLAYERRPPLGPGTLLSLISLGSTSAAAVPVAMGLGDQRYTAPWRTAAQRCLRVLRGRAKRDNPGPSTAYHTSSQCSIDLDLN
UniProt	Q80SS6
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL1255150
IUPHAR	37
DrugBank	N/A

Ligand

Name	cholic acid
Molecular formula	C24H40O5
IUPAC name	(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoic acid
Molecular weight	408.579
Hydrogen bond acceptor	5
Hydrogen bond donor	4
XlogP	3.6
Synonyms	CHEBI:16359 3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure [German] Cholan-24-oic acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)- 3a,7a,12a-Trihydroxy-5b-cholan-24-oate Cholic acid (8CI) 3a,7a,12a-Trihydroxy-beta-cholanate Cholic acid, United States Pharmacopeia (USP) Reference Standard 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate D0OR2L 5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy- GTPL609 5b-Cholate 7060-EP2289883A1 (4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid AB1003389 17.beta.-(1-Methyl-3-carboxypropyl)etiocholane-3.alpha.,7.alpha.,12.alpha.-triol BIDD:PXR0196 3,7,12-Trihydroxy-cholan-24-oic acid, (3.alpha.,5.beta.,7.alpha.,12.alpha.)- MFCD00003672 PubChem16772 ST24026431 3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate Cholalate 3a,7a,12a-trihydroxy-(5a)-cholan-24-oate Cholan-24-oic acid,7,12-trihydroxy-, (3.alpha.,5.beta.,7.alpha.,12.alpha.)- 3a,7a,12a-Trihydroxy-5b-cholanic acid Cholic acid, 500 mug/mL in methanol, certified reference material 3a,7a,12a-Trihydroxycholanic acid Cholsaeure 3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid DB02659 5a-Allocholate HY-N0324 5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI) (3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt 732303-80-9 (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid AKOS005622502 198976-EP2280282A1 BRN 2822009 MolPort-003-892-613 SMR000112165 UNII-JIY1ILR284 component BHQCQFFYRZLCQQ-OELDTZBJSA-N CCRIS 1626 3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholan-24-oic acid Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)- 3a,7a,12a-trihydroxy-5a-cholan-24-oic acid Cholbam (TN) 3a,7a,12a-Trihydroxy-b-cholanate Cholic acid, European Pharmacopoeia (EP) Reference Standard 3alpha,7alpha,12alpha-Trihydroxy-5 beta-cholan-24-ic acid Colalin (VAN) 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoic acid EINECS 201-337-8 5a-cholic acid (3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxycholan-24-oic acid 889875-66-5 134353-30-3 BHQCQFFYRZLCQQ-OELDTZBJSA-N 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oic acid LMST04010001 NSC6135 SR-01000765698-4 3,7,12-Trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)- 3.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- 3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid Cholic acid (USAN) 3a,7a,12a-Trihydroxy-beta-cholanic acid Cholic acid, Vetec(TM) reagent grade, 98% 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid D10699 5.beta.-Cholan-24-oic acid,7.alpha.,12.alpha.-trihydroxy- HMS2268L18 5b-Cholic acid 7060-EP2315303A1 (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoic acid AC1L5ACI 17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol bmse000650 MLS001066422 SC-46787 STK801993 3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxy-5-.beta.-cholan-24-oic acid Cholalic acid 3a,7a,12a-trihydroxy-(5a)-cholan-24-oic acid cholate 3a,7a,12a-Trihydroxy-5b-cholanoate Cholic acid, 5beta- 3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanic acid Cholsaeure [German] 3alpha,7alpha,12alpha-Trihydroxycholanic acid DTXSID6040660 5a-Allocholic acid K446 5beta-Cholanic acid-3alpha,7alpha,12alpha-triol (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid 81-25-4 10321-98-9 BBL029799 C00695 N1680 Spectrum5_002005 ZINC6858022 CHD 3-alpha,7-alpha,12-alpha-Trihydroxycholansaeure Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)- (9CI) 3a,7a,12a-Trihydroxy-5A-cholanic acid 3a,7a,12a-Trihydroxy-b-cholanic acid Cholic acid, from ox or sheep bile, >=98% 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid CS-6608 4-10-00-02072 (Beilstein Handbook Reference) G1JO7801AE 5b-Cholanic acid-3a,7a,12a-triol 7060-EP2289879A1 (4R)-4-((3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 904791-60-2 17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol BIC0608 3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha) MCULE-7032345049 OrphacolReg ST024722 3,7,12-Trihydroxycholanic acid CHEMBL205596 3.alpha.,7.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI) 3a,7a,12a-Trihydroxy-5b-cholanate Cholic acid [USAN] 3a,7a,12a-Trihydroxycholanate cholicacid 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid 5.beta.-Cholic acid HSDB 982 5beta-Cholan-24-oic acid, 3alpha,7alpha,12alpha-trihydroxy- 728917-96-2 (R)-4-((3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid AK-77688 17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol BP-30084 MLS002207051 SCHEMBL27461 UNII-G1JO7801AE C24H40O5 3-.alpha.,7-.alpha.,12-.alpha.-Trihydroxycholansaeure Cholalin 3a,7a,12a-trihydroxy-5a-cholan-24-oate Cholbam 3a,7a,12a-Trihydroxy-5b-cholanoic acid Cholic acid, British Pharmacopoeia (BP) Reference Standard 3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanoic acid Colalin 3\|A,7\|A,12\|A-Trihydroxy-5\|A-cholanic acid; Cholanic acid EC 201-337-8 5a-Cholate kolbam 5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid (3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid 882740-42-3 116-68-7 BDBM21680 3,7,12-trihydroxy-(3alpha,5alpha,7alpha,12alpha)-cholan-24-oate NSC-6135 SR-01000765698 [ Show all ]
Inchi Key	BHQCQFFYRZLCQQ-OELDTZBJSA-N
Inchi ID	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
PubChem CID	221493
ChEMBL	CHEMBL205596
IUPHAR	609
BindingDB	21680
DrugBank	DB02659
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	5300.0 nM	PMID20801037	BindingDB,ChEMBL

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