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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

NameCHEMBL575605
Molecular formulaC31H25N7O2
IUPAC nameN-[4-(furan-2-yl)-11-(3-phenylpropyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-naphthalen-2-ylacetamide
Molecular weight527.588
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP5.4
Synonyms5-[(beta-Naphthylmethyl)carbonyl]amino-8-(3-phenylpropyl)-2-(2-furyl)-pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine
BDBM50298514
Inchi KeyAFUJBRCTPIZSNN-UHFFFAOYSA-N
Inchi IDInChI=1S/C31H25N7O2/c39-27(19-22-14-15-23-11-4-5-12-24(23)18-22)32-31-34-28-25(30-33-29(36-38(30)31)26-13-7-17-40-26)20-37(35-28)16-6-10-21-8-2-1-3-9-21/h1-5,7-9,11-15,17-18,20H,6,10,16,19H2,(H,32,34,35,39)
PubChem CID45482084
ChEMBLCHEMBL575605
IUPHARN/A
BindingDB50298514
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Ki73.6 nMPMID19501513BindingDB,ChEMBL
pKi-1.87 nMPMID19501513ChEMBL

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