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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

Nametheophylline
Molecular formulaC7H8N4O2
IUPAC name1,3-dimethyl-7H-purine-2,6-dione
Molecular weight180.167
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP0.0
SynonymsTheodur G (TN)
Afonilum
Somophyllin-DF
0I55128JYK
Theolixir
[ Show all ]
Inchi KeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
Inchi IDInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
PubChem CID2153
ChEMBLCHEMBL190
IUPHAR413
BindingDB82053, 10847
DrugBankDB00277

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
N/A N/ADrugBank
EC5028200.0 nMPMID1331453BindingDB,ChEMBL
IC5012007.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Inhibition2100.0 %PMID10737748ChEMBL
Kd1642.33 nMDOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
Kd3162.28 nMPMID21661720ChEMBL
Ki<10000.0 nMPMID3010074, PMID21661720, PMID2997628, PMID2825043BindingDB,ChEMBL
Ki0.6 nMPMID15664822BindingDB,ChEMBL
Ki1584.89 - 6760.83 nMPMID9459566, PMID16219300, PMID9179373IUPHAR
Ki1700.0 nMPMID23200243ChEMBL
Ki1710.0 nMMedChemComm, (2016) 7:5:845, PMID9459566PDSP,BindingDB,ChEMBL
Ki2030.0 nMPMID23200243ChEMBL
Ki2780.0 nMPMID3010074BindingDB
Ki4200.0 nMPMID10496952, PMID19569717PDSP,BindingDB,ChEMBL
Ki6700.0 nMPMID16759111, PMID20188574, PMID24139167PDSP,BindingDB,ChEMBL
Ki6741.0 nMDrugMatrix in vitro pharmacology dataChEMBL
Ki7900.0 nMPMID16789747, PMID19301821, PMID17665891, PMID16335918, PMID18468446BindingDB,ChEMBL
Ki18500.0 nMPMID20202853BindingDB,ChEMBL
Ki21000.0 nMPMID10956220, PMID15214785, PMID16335918, PMID16789747BindingDB,ChEMBL
Ki25000.0 nMPMID8071944BindingDB,ChEMBL

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