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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

NameCHEMBL571517
Molecular formulaC37H54O3
IUPAC namebenzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carboxylate
Molecular weight546.836
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP10.0
SynonymsSCHEMBL5534963
Benzyl 3-Hydroxylup-20(29)-en-28-oate
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-benzyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrys ene-3a-carboxylate
ADUKOIDWZQRBNQ-LYOFKBFXSA-N
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR, 13aR,13bR)-benzyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
[ Show all ]
Inchi KeyADUKOIDWZQRBNQ-LYOFKBFXSA-N
Inchi IDInChI=1S/C37H54O3/c1-24(2)26-15-20-37(32(39)40-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-12,26-31,38H,1,13-23H2,2-7H3/t26-,27+,28-,29+,30-,31+,34-,35+,36+,37-/m0/s1
PubChem CID44626706
ChEMBLCHEMBL571517
IUPHARN/A
BindingDB50303457
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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