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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

NameXanthine amine congener
Molecular formulaC21H28N6O4
IUPAC nameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight428.493
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP2.7
SynonymsNCGC00016097-03
PDSP2_000443
Xanthine amine congener pound>>XAC
8-[4-[[[[(2-Aminoethyl)amino]carbonyl]methyl]oxy]phenyl]-1,3-dipropylxanthine
CHEMBL273094
[ Show all ]
Inchi KeyFIQGIOAELHTLHM-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
PubChem CID5697
ChEMBLCHEMBL273094
IUPHAR432, 404
BindingDB50207816
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Kd10.0 nMPMID7775460IUPHAR
Kd18.46 nMDOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
Kd19.95 nMPMID21661720ChEMBL
Kd76.29 nMDOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
Ki1.0 nMPMID23200243, PMID9459566PDSP,BindingDB,ChEMBL
Ki1.0 - 3.98107 nMPMID9459566, PMID9179373IUPHAR
Ki3.7 nMPMID23200243ChEMBL
Ki5.8 nMPMID23602401ChEMBL
Ki7.89 nMPMID9258366ChEMBL
Ki7.9 nMPMID9258366BindingDB
Ki15.6 nMPMID9258366ChEMBL
Ki16.0 nMPMID9258366BindingDB
Ki18.4 nMPMID10737749BindingDB,ChEMBL
Ki24.0 nMPMID2825043BindingDB
Ki25.12 nMPMID21661720BindingDB,ChEMBL
Ki45.6 nMPMID9258366ChEMBL
Ki46.0 nMPMID9258366BindingDB
Ki63.0 nMPMID10956189BindingDB,ChEMBL
koff0.1578 min^-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
kon0.01558 nM^-1 min^-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
kon482900.0 Ms-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
kon915967.0 Ms-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
k_off0.0165 s-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
k_off0.03484 s-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL

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