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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

NameCHEMBL568374
Molecular formulaC32H50O4
IUPAC name(1'R,3'aS,5'aR,5'bR,7'aR,11'aR,11'bR,13'aR,13'bR)-5'a,5'b,8',8',11'a-pentamethyl-1'-prop-1-en-2-ylspiro[1,3-dioxolane-2,9'-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene]-3'a-carboxylic acid
Molecular weight498.748
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP8.3
SynonymsBDBM50303451
1-Isopropenyl-5alpha,5beta,8,8,11alpha-pentamethyloctadecahydrospiro-[cyclopenta[a]chrysene-9,20[1,3]dioxolane]-3alpha(1H)-carboxylicAcid
Inchi KeyBNIDYMLULUVBAP-SRACOBAWSA-N
Inchi IDInChI=1S/C32H50O4/c1-20(2)21-10-13-31(26(33)34)16-15-29(6)22(25(21)31)8-9-24-28(5)14-17-32(35-18-19-36-32)27(3,4)23(28)11-12-30(24,29)7/h21-25H,1,8-19H2,2-7H3,(H,33,34)/t21-,22+,23-,24+,25+,28-,29+,30+,31-/m0/s1
PubChem CID45485281
ChEMBLCHEMBL568374
IUPHARN/A
BindingDB50303451
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
EC50<10000.0 nMPMID19911773BindingDB,ChEMBL
Efficacy0.0 %PMID19911773ChEMBL

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