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GPCR

NameG-protein coupled bile acid receptor 1
SpeciesHomo sapiens (Human)
GeneGPBAR1
SynonymG-protein coupled receptor GPCR19
TGR5
BG37
G protein-coupled bile acid receptor 1
membrane-type receptor for bile acids
[ Show all ]
DiseaseType 2 diabetes
Metabolic disorders
Length330
Amino acid sequenceMTPNSTGEVPSPIPKGALGLSLALASLIITANLLLALGIAWDRRLRSPPAGCFFLSLLLAGLLTGLALPTLPGLWNQSRRGYWSCLLVYLAPNFSFLSLLANLLLVHGERYMAVLRPLQPPGSIRLALLLTWAGPLLFASLPALGWNHWTPGANCSSQAIFPAPYLYLEVYGLLLPAVGAAAFLSVRVLATAHRQLQDICRLERAVCRDEPSALARALTWRQARAQAGAMLLFGLCWGPYVATLLLSVLAYEQRPPLGPGTLLSLLSLGSASAAAVPVAMGLGDQRYTAPWRAAAQRCLQGLWGRASRDSPGPSIAYHPSSQSSVDLDLN
UniProtQ8TDU6
Protein Data BankN/A
GPCR-HGmod modelQ8TDU6
3D structure modelThis predicted structure model is from GPCR-EXP Q8TDU6.
BioLiPN/A
Therapeutic Target DatabaseT86273
ChEMBLCHEMBL5409
IUPHAR37
DrugBankBE0005788

Ligand

Namecholic acid
Molecular formulaC24H40O5
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 weight408.579
Hydrogen bond acceptor5
Hydrogen bond donor4
XlogP3.6
Synonyms3alpha, 7alpha, 12alpha-trihydroxy-5beta-cholanic acid
Cholsaeure [German]
3alpha,7alpha,12alpha-Trihydroxycholanic acid
DTXSID6040660
5a-Allocholic acid
[ Show all ]
Inchi KeyBHQCQFFYRZLCQQ-OELDTZBJSA-N
Inchi IDInChI=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 CID221493
ChEMBLCHEMBL205596
IUPHAR609
BindingDB21680
DrugBankDB02659

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
EC5010000.0 nMPMID12419312IUPHAR
EC5013600.0 nMPMID17685603, PMID20014870, PMID24900463, PMID18307294BindingDB,ChEMBL
EC5019830.0 nMPMID24900622BindingDB,ChEMBL
Efficacy101.0 %PMID17685603, PMID20014870, PMID24900463, PMID18307294ChEMBL
IC506000.0 nMPMID20801037BindingDB,ChEMBL

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