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GPCR

NameAdenosine receptor A2a
SpeciesHomo sapiens (Human)
GeneADORA2A
SynonymRDC8
adenosine receptor A2a
A2A receptor
A2-AR
DiseaseRadionuclide imaging
Diabetic foot ulcer
Glaucoma
Hypertension
Neuropathic pain
[ Show all ]
Length412
Amino acid sequenceMPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
UniProtP29274
Protein Data Bank4ug2, 4eiy, 3vga, 3vg9, 3uzc, 3uza, 3rfm, 3rey, 3pwh, 5iu4, 3eml, 2ydv, 2ydo, 3qak, 4uhr, 5g53, 5olh, 5olo, 5olv, 5olz, 5om1, 5om4, 5uvi, 5vra, 5wf5, 5wf6, 6aqf, 6gdg, 5olg, 5nm4, 5iu7, 5iu8, 5iua, 5iub, 5jtb, 5k2a, 5k2b, 5mzj, 5mzp, 5n2r, 5nlx, 5nm2
GPCR-HGmod modelP29274
3D structure modelThis structure is from PDB ID 4ug2.
BioLiPBL0213760, BL0350712, BL0350713,BL0350714,BL0350715, BL0353317,BL0353318, BL0357562, BL0357563,BL0357564,BL0357565, BL0357566, BL0357567,BL0357568,BL0357569, BL0379362,BL0379363,BL0379364, BL0379725, BL0379726,BL0379727,BL0379728, BL0379729, BL0385550, BL0350708,BL0350709,BL0350710,, BL0350707, BL0350703,BL0350704,BL0350705,, BL0215974, BL0215975, BL0227995, BL0227996, BL0227997,BL0227998,BL0227999, BL0312021,BL0312022, BL0312023, BL0350692, BL0350693,BL0350694,BL0350695,, BL0350697, BL0350698,BL0350699,BL0350700,, BL0350702, BL0385551,BL0385552,BL0385553, BL0385557, BL0385558,BL0385559,BL0385560,, BL0401931,BL0401932,BL0401933, BL0401934, BL0401935,BL0401936,BL0401937, BL0401938, BL0401939,BL0401940,BL0401941,, BL0401943, BL0401944,BL0401945,BL0401946,, BL0401948, BL0401949,BL0401950,BL0401951,, BL0401954,BL0401955,BL0401956,, BL0405662, BL0405663, BL0401930, BL0401927,BL0401928,BL0401929, BL0401926, BL0385572, BL0385573,BL0385574,BL0385575, BL0393144, BL0393145, BL0393146, BL0393147,BL0393148,BL0393149, BL0393150, BL0393151,BL0393152, BL0398902, BL0398903,BL0398904,BL0398905, BL0401593, BL0401594,BL0401595,BL0401596, BL0414567, BL0213751, BL0401953, BL0379361, BL0130764, BL0130785, BL0152618, BL0194187, BL0195884, BL0199981, BL0200022
Therapeutic Target DatabaseT77365
ChEMBLCHEMBL251
IUPHAR19
DrugBankBE0000924

Ligand

NameCHEMBL27376
Molecular formulaC20H20ClIN6O3
IUPAC name(1S,2R,3S,4R,5S)-4-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight554.773
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP2.0
SynonymsMRS-1898
1N-methyl-4-[2-chloro-6-(3-iodobenzylamino)-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-iodobenzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
N-(3-Iodobenzyl)-2-chloro-9-[(1beta)-3alpha,4alpha-dihydroxy-5beta-(methylcarbamoyl)bicyclo[3.1.0]hexane-2beta-yl]-9H-purine-6-amine
(1S,2R,3S,4R,5S)-4-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-2,3-dihydroxy-bicyclo[3.1.0]hexane-1-carboxylic acid methylamide
[ Show all ]
Inchi KeyAGCJNWSEWOWGRS-DDDALXFXSA-N
Inchi IDInChI=1S/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(21)27-17(12)28)24-7-9-3-2-4-10(22)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
PubChem CID9850648
ChEMBLCHEMBL27376
IUPHARN/A
BindingDB50100418
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki784.0 nMPMID15771421, PMID18424135, PMID18752961BindingDB,ChEMBL

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