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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

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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

NameTAURODEOXYCHOLIC ACID
Molecular formulaC26H45NO6S
IUPAC name2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Molecular weight499.707
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogP3.6
SynonymsZINC4282168
CHEMBL412272
N-(3|A,12|A-Dihydroxy-5|A-cholan-24-oyl)taurine
Taurodesoxycholic acid
2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
[ Show all ]
Inchi KeyAWDRATDZQPNJFN-VAYUFCLWSA-N
Inchi IDInChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
PubChem CID2733768
ChEMBLCHEMBL412272
IUPHARN/A
BindingDB50375592
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Activity12.0 %PMID26435512ChEMBL
Activity17.0 %PMID26435512ChEMBL
Activity18.0 %PMID26435512ChEMBL
Activity57.0 %PMID26435512ChEMBL
Activity65.0 %PMID26435512ChEMBL
Activity81.0 %PMID26435512ChEMBL
Activity104.0 %PMID26435512ChEMBL
Activity117.0 %PMID26435512ChEMBL
Activity119.0 %PMID26435512ChEMBL
EC50680.0 nMPMID26435512ChEMBL
EC50790.0 nMPMID18307294BindingDB,ChEMBL
EC508900.0 nMPMID26435512ChEMBL
Efficacy103.0 %PMID18307294ChEMBL
FC2.2 -PMID26435512ChEMBL

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