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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	MRS 1754
Molecular formula	C26H26N6O4
IUPAC name	N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight	486.532
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.9
Synonyms	M 6316 N-(4-cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide NCGC00094075-02 [3H]MRS1754 (4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl ester A2B adenosine receptor antagonists, Adenosine/Ortho-McNeil ATL-GW-22 CHEMBL273807 GTPL453 NCGC00015689-01 SMR001230737 AKOS024457276 BDBM50086170 D0NE5P HMS3373J21 N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide NCGC00015689-04 ZINC4475274 A2B adenosine receptor antagonists (oral, asthma/diabetes), Adenosine Therapeutics ATL-618 CHEBI:93269 EX-3306 Lopac-M-6316 MLS002153324 N-(4-Cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetamide NCGC00094075-03 264622-58-4 AC1O7G54 ATL-GW-8 CTK8E7916 HMS2230A06 MRS-1754 NCGC00015689-02 SR-01000076213 AKOS027427086 BRD-K72024482-001-01-3 DTXSID80424967 J-016440 Lopac0_000729 N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide(MRS-1754) NCGC00094075-01 [3H]-MRS1754 A2B adenosine receptor antagonists (oral, asthma/diabetes), Clinical Data ATL-844 GTPL449 MolPort-023-276-567 N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide SCHEMBL1222380 Acetamide,N-(4-cyanophenyl)-2-[4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]- B7173 D01QYQ HMS3268F13 MRS1754 NCGC00015689-03 SR-01000076213-1 8-[4-[((4-Cyanophenyl)carbamoylmethyl)oxy]phenyl]-1,3-di(n-propyl)xanthine AOB5542 CCG-204814 EU-0100729 L000415 [ Show all ]
Inchi Key	AJBBEYXFRYFVNM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
PubChem CID	6603931
ChEMBL	CHEMBL273807
IUPHAR	453, 449
BindingDB	50086170
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	55.63 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Ki	<260.0 nM	PMID15664822	BindingDB,ChEMBL
Ki	500.0 nM	PMID16759111	BindingDB,ChEMBL
Ki	503.0 nM	PMID20537438, PMID19569717, PMID22148859, PMID10737749, PMID11906291	BindingDB,IUPHAR,ChEMBL
Ki	503.0 nM	PMID10737749, PMID11906291	BindingDB
Ki	512.86 nM	PMID16392813	BindingDB,ChEMBL
kon	200700.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.01116 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL

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