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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-8-phenylxanthine
Molecular formula	C17H20N4O2
IUPAC name	8-phenyl-1,3-dipropyl-7H-purine-2,6-dione
Molecular weight	312.373
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.0
Synonyms	AC1L2UFC CAS_128784 LS-126996 SCHEMBL661108 8-Phenyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione AKOS027320574 CHEMBL158507 NCGC00024614-02 Tocris-0486 8-Phenyl-1,3-dipropyl-3,9-dihydro-purine-2,6-dione BRD-K41853443-001-01-1 FT-0642015 PDSP2_000974 1H-Purine-2,6-dione, 3,7-dihydro-8-phenyl-1,3-dipropyl- AC1Q6LCH CHEBI:107631 MolPort-023-275-889 SR-01000597618 8-phenyl-1,3-dipropyl-1H-purine-2,6(3H,9H)-dione BDBM50227332 CLIGSMOZKDCDRZ-UHFFFAOYSA-N NSC_128784 ZINC3995438 8-phenyl-1,3-dipropyl-7H-purine-2,6-dione 85872-53-3 BRD-K41853443-001-02-9 HMS3266E16 SCHEMBL12648449 3,7-Dihydro-1,3-dipropyl-8-phenyl-1H-purine-2,6,dione AKOS024458381 NCGC00024614-01 SR-01000597618-1 8-phenyl-1,3-dipropyl-3,9-dihydro-1h-purine-2,6-dione 8-phenyl-1,3-dipropyl-9H-purine-2,6-dione BDBM82025 DB-056886 PDSP1_000990 1H-Purine-2,6,dione, 3,7-dihydro-1,3-dipropyl-8-phenyl- [ Show all ]
Inchi Key	CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)
PubChem CID	128784
ChEMBL	CHEMBL158507
IUPHAR	N/A
BindingDB	82025
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	180.0 nM	PMID3010074	BindingDB
Ki	2100.0 nM	PMID2724296	BindingDB,ChEMBL

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