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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	1,3-Diethyl-8-phenylxanthine
Molecular formula	C15H16N4O2
IUPAC name	1,3-diethyl-8-phenyl-7H-purine-2,6-dione
Molecular weight	284.319
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	2.9
Synonyms	AC1Q312F CHEMBL11348 L001207 PDSP1_000326 UNII-2KCV39GKGL 1H-Purine-2,6-dione, 1,3-diethyl-3,7-dihydro-8-phenyl- BDBM81971 D0BD8N NCGC00014999-01 PDSP2_000324 1,3-Diethyl-8-phenyl-1H-purine-2,6(3H,7H)-dione CCG-204220 FT-0606658 NSC_1328 SR-01000075182 AC1Q6LCB CTK5E2202 Lopac-A-003 PDSP1_000991 ZINC9229229 1H-Purine-2,6-dione,1,3-diethyl-3,9-dihydro-8-phenyl- C-48797 DEPX NCGC00014999-02 PDSP2_000975 1,3-Diethyl-8-phenyl-3,7-dihydro-purine-2,6-dione 75922-48-4 AC1L1B8H GTPL445 PDSP1_000323 SR-01000075182-1 1,3-Dithyl-8-phenylxanthine AKOS027378654 D07HKU Lopac0_000125 PDSP2_000321 1,3-Diethyl-3,9-dihydro-8-phenyl-1H-purine-2,6-dione 2KCV39GKGL 8-Phenyl-1,3-diethylxanthine CAS_1328 EU-0100125 NCGC00093616-01 SCHEMBL1321894 1,3-diethyl-8-phenyl-7H-purine-2,6-dione [ Show all ]
Inchi Key	LVSWNSHUTPWCNF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
PubChem CID	1328
ChEMBL	CHEMBL11348
IUPHAR	445
BindingDB	81971
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	<10000.0 nM	PMID2997628	BindingDB
Ki	210.0 nM	PMID2825043	BindingDB
Ki	863.0 nM	PMID3010074	BindingDB

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