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GPCR

Name	Adenosine receptor A2a
Species	Cavia porcellus (Guinea pig)
Gene	ADORA2A
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	409
Amino acid sequence	MSSSVYITVELVIAVLAILGNVLVCWAVWINSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLTITIDRYIAIRIPLRYNGLVTCTRAKGIIAICWVLSFAIGLTPMLGWNNCSQPKGDKNHSESCDEGQVTCLFEDVVPMNYMVYYNFFAFVLVPLLLMLGIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHPAKSLAIIVGLFALCCLPLNIINCFTFFCPECDHAPPWLMYLTIILSHGNSVVNPLIYAYRIREFRQTFRKIIRSHILRRRELFKAGGTSARASAAHSPEGEQVSLRLNGHPPGVWANGSALRPEQRPNGYVLGLVSGRSAQRSHGDASLSDVELLSHEHKGTCPESPSLEDPPAHGGAGVS
UniProt	P46616
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2605
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	ETOFYLLINE
Molecular formula	C9H12N4O3
IUPAC name	7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
Molecular weight	224.22
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	-1.2
Synonyms	WLN: T56 BN DN FNVNVJ B2Q F1 H1 MLS000115542 BCBcMAP01_000126 NCGC00016479-07 BRN 0251760 NE11081 Oxphylline (amido) D0PB2W Etofilina 110298-EP2298305A1 Oxytheonyl Etofylline, European Pharmacopoeia (EP) Reference Standard SCHEMBL149271 HMS1568D05 7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione Spectrum2_001819 Hydroxyethyltheophylline 7-(beta-Hydroxyethyl)theophylline, solid STK970528 KBioGR_000697 AC1Q3ZH6 Aethophyllinum ZINC57358 NCGC00016479-02 beta-hydroxyethyltheophylline NCGC00016479-11 C9H12N4O3 NSC-113373 Cordalin Oxyethyltheophylline DSSTox_CID_3031 Etofillina [DCIT] 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl- (9CI) Prestwick1_000172 etophylline 7-(2'-Hydroxyethyl)theophylline SMR000058179 HMS3370P21 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione Spectrum5_001332 KBio1_000052 7-Theophyllineethanol Tox21_110447 L164909TBI V0304 MFCD00055055 ANW-31370 NCGC00016479-05 BPBio1_000071 NCGC00178140-01 CCG-39731 Opera_ID_628 CTK8B1810 DTXSID5023031 1,3-Dimethyl-7-(2-hydroxyethyl)xanthine Etofylline 1.0 mg/ml in Methanol 3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione (9CI) Prestwick_210 GS-6113 7-(2-Hydroxyethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione SPBio_001984 HY-B1209 7-(beta-HYDROXYETHYL)-THEOPHYLLINE SR-01000000166-3 KBio2_005935 AC1L1CGR AC1Q6LF3 Z112207554 MolPort-001-793-760 BDBM50025585 NCGC00016479-08 BSPBio_000063 NINDS_000052 CHEMBL699 Oxyaethyltheophyllin Dilaphyllin Etofilina [INN-Spanish] 1H-Purine-2, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl- Phyllocormin N Etofyllinum 519-37-9 Sklerodormal HMS2095D05 7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # Spectrum3_001711 IDI1_000052 7-(Hydroxyethyl)theophylline Theophylline Related Compound F, United States Pharmacopeia (USP) Reference Standard KBioSS_000799 AJ-09675 NCGC00016479-03 BIDD:GT0586 NCGC00022341-03 Cambridge id 6649214 NSC113373 Corophyllin-N Oxyetophyllinum DSSTox_GSID_23031 1,3-Dimethyl-7-( beta-hydroxyethyl- xanthine 3,7-dihydro-7-(2-hydroxyethyl)- 1,3-dimethyl-1H-purine-2,6-dione Prestwick2_000172 Frekaphyllin 7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione Soluphylline HMS3712D05 7-(2-Hydroxyethyl)-1,3-dimethylxanthine Spectrum_000319 KBio2_000799 A828855 Tox21_110447_1 LS-149582 W-109548 MLS000069731 Ascorphylline NCGC00016479-06 BRD-K83064458-001-05-7 NCGC00178140-02 CHEBI:94764 Oxphylline D07933 EINECS 208-269-8 110298-EP2292621A1 Oxyphylline Etofylline [INN:BAN] 5-26-14-00038 (Beilstein Handbook Reference) SBB057458 HMS1383I04 7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione SPECTRUM2300357 Hydroxyethyl theophylline 7-(beta-Hydroxyethyl)theophylline ST50409022 KBio3_002542 AC1Q3ZH5 ACMC-209kws ZB002088 NCGC00016479-01 BETA-HYDROXYETHYL THEOPHYLLINE NCGC00016479-09 BSPBio_003322 NSC 113373 ChemDiv2_005108 Oxyaethyltheophyllin [German] DivK1c_000052 Etofillina 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl- Prestwick0_000172 Etofyllinum [INN-Latin] 7-(.beta.-Hydroxyethyl)theophylline SMP1_000162 HMS2235K09 7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione Spectrum4_000179 IDI1_003823 7-hydroxyethyltheophylline Theophylline, 7-(2-hydroxyethyl)- KS-00000WEU MCULE-9071053702 AKOS000121416 NCGC00016479-04 Bio-phylline NCGC00022341-04 CAS-519-37-9 NWPRCRWQMGIBOT-UHFFFAOYSA-N CS-4837 Oxyphyllin (TN) DSSTox_RID_76839 1,3-Dimethyl-7-( beta-hydroxyethyl-xanthine Etofylline (INN) 3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione Prestwick3_000172 FT-0668429 7-(2-hydroxyethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione SPBio_001837 HMS500C14 7-(2-Hydroxyethyl)theophylline SR-01000000166 KBio2_003367 AB00052458 UNII-L164909TBI [ Show all ]
Inchi Key	NWPRCRWQMGIBOT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3
PubChem CID	1892
ChEMBL	CHEMBL699
IUPHAR	N/A
BindingDB	50025585
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	135000.0 nM	PMID3806581	BindingDB,ChEMBL

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