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GLASS

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GPCR

Name	Adenosine receptor A2a
Species	Homo sapiens (Human)
Gene	ADORA2A
Synonym	RDC8 adenosine receptor A2a A2A receptor A2-AR
Disease	Radionuclide imaging Diabetic foot ulcer Glaucoma Hypertension Neuropathic pain Pain Coronary disorder diagnosis Parkinson's disease Allergic rhinitis Arteriosclerosis Asthma; Chronic obstructive pulmonary disease [ Show all ]
Length	412
Amino acid sequence	MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
UniProt	P29274
Protein Data Bank	4ug2, 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 model	P29274
3D structure model	This structure is from PDB ID 4ug2.
BioLiP	BL0213760, 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 Database	T77365
ChEMBL	CHEMBL251
IUPHAR	19
DrugBank	BE0000924

Ligand

Name	CHEMBL129903
Molecular formula	C12H17N7O4
IUPAC name	(2S,3S,4R,5R)-N-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight	323.313
Hydrogen bond acceptor	9
Hydrogen bond donor	5
XlogP	-2.0
Synonyms	5'-Deoxy-5'-(2-aminoethyl)amino-5'-oxoadenosine N5A (2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid (2-amino-ethyl)-amide 5'-N-[(2-Amino)ethyl Carboxamido] Adenosine Adenosine analog, 1 5''-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE 5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid (2-amino-ethyl)-amide (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-(2-aminoethyl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide BDBM50106539 [ Show all ]
Inchi Key	XZUQLQNOMFGRFJ-FLNNQWSLSA-N
Inchi ID	InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1
PubChem CID	9996282
ChEMBL	CHEMBL129903
IUPHAR	N/A
BindingDB	50106539
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	3.6 nM	PMID14584936	BindingDB,ChEMBL
Ki	4.4 nM	PMID14584936	BindingDB,ChEMBL
Ki	41.0 nM	PMID14584936	BindingDB,ChEMBL
Ki	46.1 nM	PMID14584936	ChEMBL
Ki	46.1 nM	PMID14584936	BindingDB
Ki	57.0 nM	PMID14584936	BindingDB,ChEMBL
Ki	72.0 nM	PMID14584936	BindingDB,ChEMBL
Ki	121.0 nM	PMID14584936	BindingDB,ChEMBL
Ki	493.0 nM	PMID15734651	BindingDB
Ki	3120.0 nM	PMID22486652, PMID15734651	BindingDB,ChEMBL
Ki	3600.0 nM	PMID15734651	BindingDB
Ki	4400.0 nM	PMID15734651	BindingDB
Ki	46100.0 nM	PMID15734651	BindingDB

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