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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

NameCHEMBL574490
Molecular formulaC19H13Cl2N7O2
IUPAC name2-(2,6-dichlorophenyl)-N-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]acetamide
Molecular weight442.26
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.2
SynonymsBDBM50298517
5-[(2,6-Dichlorobenzyl)carbonyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine(
Inchi KeyAFSNHUCXKASIMR-UHFFFAOYSA-N
Inchi IDInChI=1S/C19H13Cl2N7O2/c1-27-9-11-16(25-27)24-19(22-15(29)8-10-12(20)4-2-5-13(10)21)28-18(11)23-17(26-28)14-6-3-7-30-14/h2-7,9H,8H2,1H3,(H,22,24,25,29)
PubChem CID45482087
ChEMBLCHEMBL574490
IUPHARN/A
BindingDB50298517
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki45.2 nMPMID19501513BindingDB,ChEMBL
pKi-1.66 nMPMID19501513ChEMBL

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