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GPCR

NameAdenosine receptor A3
SpeciesHomo sapiens (Human)
GeneADORA3
SynonymARA3
Adenosine receptor A3
A3AR
A3 receptor
TGPCR1
DiseaseCerebrovascular ischaemia
Malaria
Ischemia
Inflammation
Hepatocellular carcinoma; Hepatitis C virus infection
[ Show all ]
Length318
Amino acid sequenceMPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
UniProtP0DMS8
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseT36059
ChEMBLCHEMBL256
IUPHAR21
DrugBankBE0000354

Ligand

NameCHEMBL178644
Molecular formulaC23H23ClN6O4
IUPAC name(1R,2R,3S,4R,5S)-4-[2-chloro-6-[[3-(3-hydroxyprop-1-ynyl)phenyl]methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight482.925
Hydrogen bond acceptor8
Hydrogen bond donor5
XlogP0.9
Synonyms1N-methyl-4-{2-chloro-6-[3-(3-hydroxy-1-propynyl)benzylamino]-9H-9-purinyl}-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
(1S,2R,3S,4R,5S)-4-(6-(3-(3-hydroxyprop-1-ynyl)benzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
BDBM50163017
CHEMBL2112162
Inchi KeyINPIRGBAZWMHDG-LIGBSTKKSA-N
Inchi IDInChI=1S/C23H23ClN6O4/c1-25-21(34)23-9-14(23)16(17(32)18(23)33)30-11-27-15-19(28-22(24)29-20(15)30)26-10-13-5-2-4-12(8-13)6-3-7-31/h2,4-5,8,11,14,16-18,31-33H,7,9-10H2,1H3,(H,25,34)(H,26,28,29)/t14-,16-,17+,18+,23-/m1/s1
PubChem CID71449066
ChEMBLCHEMBL2112162
IUPHARN/A
BindingDB50163017
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Activation102.0 %PMID15771421ChEMBL
Ki2.9 nMPMID15771421, PMID18424135BindingDB,ChEMBL

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