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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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GPCR

NameAdenosine receptor A2a
SpeciesHomo sapiens (Human)
GeneADORA2A
SynonymA2-AR
adenosine receptor A2a
A2A receptor
RDC8
DiseaseGlaucoma
Hypertension
Neuropathic pain
Pain
Parkinson's disease
[ Show all ]
Length412
Amino acid sequenceMPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
UniProtP29274
Protein Data Bank5iub, 3eml, 5jtb, 5iua, 5om4, 5olo, 4ug2, 5k2b, 5iu4, 5g53, 5iu7, 5wf6, 5iu8, 4uhr, 5n2r, 3pwh, 3qak, 5olz, 3uza, 5wf5, 5nlx, 3rey, 5mzj, 5nm4, 3uzc, 5uvi, 5olv, 2ydo, 4eiy, 5k2a, 5olg, 6aqf, 5nm2, 5mzp, 5vra, 3vga, 5olh, 2ydv, 6gdg, 3rfm, 5om1, 3vg9
GPCR-HGmod modelP29274
3D structure modelThis structure is from PDB ID 5iub.
BioLiPBL0312021,BL0312022, BL0227997,BL0227998,BL0227999, BL0227995, BL0357563,BL0357564,BL0357565, BL0401927,BL0401928,BL0401929, BL0401926, BL0401593, BL0401594,BL0401595,BL0401596, BL0393147,BL0393148,BL0393149, BL0393146, BL0385557, BL0385558,BL0385559,BL0385560,, BL0398902, BL0398903,BL0398904,BL0398905, BL0227996, BL0405663, BL0350698,BL0350699,BL0350700,, BL0401935,BL0401936,BL0401937, BL0401934, BL0401954,BL0401955,BL0401956,, BL0401953, BL0350707, BL0350708,BL0350709,BL0350710,, BL0379729, BL0379726,BL0379727,BL0379728, BL0379725, BL0152618, BL0350713,BL0350714,BL0350715, BL0350712, BL0350697, BL0215975, BL0401931,BL0401932,BL0401933, BL0401930, BL0213751, BL0405662, BL0393144, BL0393145, BL0199981, BL0385550, BL0385551,BL0385552,BL0385553, BL0353317,BL0353318, BL0393150, BL0393151,BL0393152, BL0213760, BL0379361, BL0379362,BL0379363,BL0379364, BL0401944,BL0401945,BL0401946,, BL0401943, BL0195884, BL0130785, BL0414567, BL0200022, BL0401948, BL0401949,BL0401950,BL0401951,, BL0130764, BL0401938, BL0401939,BL0401940,BL0401941,, BL0350702, BL0350703,BL0350704,BL0350705,, BL0385572, BL0385573,BL0385574,BL0385575, BL0194187, BL0215974, BL0357567,BL0357568,BL0357569, BL0357566, BL0350692, BL0350693,BL0350694,BL0350695,, BL0312023, BL0357562
Therapeutic Target DatabaseT77365
ChEMBLCHEMBL251
IUPHAR19
DrugBankBE0000924

Ligand

NameCEP-11981
Molecular formulaC28H27N7O
IUPAC name19-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
Molecular weight477.572
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.9
SynonymsUNII-J8AY0Z4CBP
856691-93-5
J8AY0Z4CBP
CHEMBL2010872
BOL-303213X
[ Show all ]
Inchi KeyAEULIVPVIDOLIN-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
PubChem CID11751922
ChEMBLCHEMBL2010872
IUPHARN/A
BindingDB50379186
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Inhibition80.0 %PMID22148921ChEMBL
Ki500.0 nMPMID22148921BindingDB,ChEMBL

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