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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

NameCHEMBL376920
Molecular formulaC19H15N3
IUPAC name2-amino-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
Molecular weight285.35
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP4.4
Synonyms2-amino-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
2-amino-6-phenyl-4-p-tolylnicotinonitrile
AC1LEZMJ
BAS 00789881
D06NQD
[ Show all ]
Inchi KeyADSZRHDJWBZORK-UHFFFAOYSA-N
Inchi IDInChI=1S/C19H15N3/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)
PubChem CID695136
ChEMBLCHEMBL376920
IUPHARN/A
BindingDB50194811
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki118.0 nMPMID16971117BindingDB,ChEMBL

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