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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

NameCHEMBL3234580
Molecular formulaC26H29F3N6O3
IUPAC name1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
Molecular weight530.552
Hydrogen bond acceptor11
Hydrogen bond donor2
XlogP3.5
SynonymsBDBM50003565
Inchi KeyBCNFTQRTFDSTCZ-HXUWFJFHSA-N
Inchi IDInChI=1S/C26H29F3N6O3/c27-26(28,29)25-32-21(34-12-8-19(9-13-34)24(37)38)14-22(33-25)35-11-1-2-20(16-35)23(36)31-10-7-17-3-5-18(15-30)6-4-17/h3-6,14,19-20H,1-2,7-13,16H2,(H,31,36)(H,37,38)/t20-/m1/s1
PubChem CID90654593
ChEMBLCHEMBL3234580
IUPHARN/A
BindingDB50003565
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
EC5026.0 nMPMID24666203BindingDB,ChEMBL
Efficacy100.0 %PMID24666203ChEMBL

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