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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	7-(2-Chloroethyl)theophylline
Molecular formula	C9H11ClN4O2
IUPAC name	7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
Molecular weight	242.663
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	0.1
Synonyms	Spectrum5_001734 7-(.beta.-Chloroethyl)theophylline ZB000216 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione 7-(Chloroethyl)theophylline Benaphyllin CHEBI:107641 EINECS 227-553-2 KBio2_005008 MCULE-9073649637 SBB005578 1H-Purine-2, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- 1H-Purine-2,6-dione,7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- STK526074 7-(2-chloroethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione AC1L1CG0 BRN 0251755 Chloroethyltheophylline (Related) GS-6128 KBioGR_001699 NCGC00178475-01 SPBio_001833 Spectrum3_001020 5878-61-5 WLN: T56 BN DN FNVNVJ B2G F1 H1 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 7-(beta-CHLOROETHYL)-THEOPHYLLINE AKOS005459325 CC-23016 DivK1c_006887 KBio1_001831 KS-0000137C NSC337614 .beta.-Chloroethyltheophylline Spectrum_001908 7-(2-Chloro-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione ZINC999 7-(2-Chloroethyl)-1,3-dimethylxanthine 7-CHLOROETHYLTHEOPHYLLINE beta-Chloroethyltheophylline Eupnophile KBio2_007576 MLS001048889 SCHEMBL515987 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- 4-26-00-02346 (Beilstein Handbook Reference) Theophylline, 7-(2-chloroethyl)- 7-(2-Chloroethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 7-(2-Chloroethyl)theophylline, 97% AC1Q3ZGU BSPBio_002779 CTK5A8880 HMS2268J18 KBioSS_002446 NSC 337614 SpecPlus_000791 Spectrum4_001150 7-(.beta.-Chlorethyl)theophylline Y7202UN6B7 7-(2-Chloroethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # 7-(beta-Chloroethyl)theophylline BDBM50025584 CCG-39948 DTXSID80207510 KBio2_002440 LS-149448 QCIARNIKNKKHFH-UHFFFAOYSA-N 1,3-Dimethyl-7-( beta-chloroethyl)xanthine 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- (9CI) ST50298839 7-(2-Chloroethyl)-1,3-dimethyl-(1H,3H)-purine-2,6-dione 7-(2-Chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione AB00053252-09 BRD-K52592505-001-02-4 CHEMBL23903 FT-0635895 KBio3_001999 MolPort-000-707-416 SMR000387086 UNII-Y7202UN6B7 7-(2-chloroethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 7-(beta-Chlorethyl)theophylline AE-641/00846053 C-30389 DB-053265 I14-94190 KM0242 NSC-337614 Spectrum2_001817 [ Show all ]
Inchi Key	QCIARNIKNKKHFH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
PubChem CID	1882
ChEMBL	CHEMBL23903
IUPHAR	N/A
BindingDB	50025584
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	PMID3010074	BindingDB

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