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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-Dipropyl-7-methylxanthine
Molecular formula	C12H18N4O2
IUPAC name	7-methyl-1,3-dipropylpurine-2,6-dione
Molecular weight	250.302
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	1.7
Synonyms	1,3-Dipropyl-7-methylxanthine, solid 7-methyl-1,3-dipropyl-3,7-dihydro-1h-purin-2,6-dion ANW-48715 HMS3261C16 NCGC00015305-01 NCGC00261102-01 TL8002419 31542-63-9 7-methyl-1,3-dipropylpurine-2,6-dione BR-23547 DB-048065 Lopac-D-108 NCGC00015305-04 SCHEMBL316911 W5353 7-Methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione AJ-36946 CCG-204509 FT-0606723 MFCD00055219 NCGC00093841-02 SR-01000075845-1 1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-1,3-dipropyl- 7-methyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione AX8000923 CHEMBL278332 HMS3373A22 NCGC00015305-02 PubChem9451 Tox21_500417 AC1L4PY2 C-15430 DTXSID60185448 Lopac0_000417 NCGC00015305-05 SMR001254091 ZINC2516057 7-methyl-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione AKOS015914418 CD-783 HMS2232K22 MLS002172458 NCGC00093841-03 ST24033125 1H-Purine-2,6-dione,3,7-dihydro-7-methyl-1,3-dipropyl- 7-Methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione BDBM50001500 CTK4G7325 J-018456 NCGC00015305-03 S-6485 VZ20603 542D639 AC1Q6LFY CC-03192 EU-0100417 LP00417 NCGC00093841-01 SR-01000075845 [ Show all ]
Inchi Key	QVAYTZAGDQIWMB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H18N4O2/c1-4-6-15-10-9(14(3)8-13-10)11(17)16(7-5-2)12(15)18/h8H,4-7H2,1-3H3
PubChem CID	161713
ChEMBL	CHEMBL278332
IUPHAR	N/A
BindingDB	50001500
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	600.0 nM	PMID1331453	BindingDB,ChEMBL

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