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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

NameCHEMBL571497
Molecular formulaC32H52N2O3
IUPAC name(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-N-(2-amino-2-oxoethyl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
Molecular weight512.779
Hydrogen bond acceptor3
Hydrogen bond donor3
XlogP6.9
SynonymsBDBM50303471
(1R,3alphaS,5alphaR,5betaR,9S,11aR)-N-(carbamoylmethyl)-icosahydro-9-hydroxy-5alpha,5beta,8,8,11alpha-pentamethyl-1-(prop-1-en-2-yl)-1H-cyclopenta[a]chrysene-3alpha-carboxamide
Inchi KeyBBLSHACXYUMXAD-ZZJQNEBHSA-N
Inchi IDInChI=1S/C32H52N2O3/c1-19(2)20-10-15-32(27(37)34-18-25(33)36)17-16-30(6)21(26(20)32)8-9-23-29(5)13-12-24(35)28(3,4)22(29)11-14-31(23,30)7/h20-24,26,35H,1,8-18H2,2-7H3,(H2,33,36)(H,34,37)/t20-,21+,22-,23+,24-,26+,29-,30+,31+,32-/m0/s1
PubChem CID44626900
ChEMBLCHEMBL571497
IUPHARN/A
BindingDB50303471
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This 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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