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GPCR

Name	Adenosine receptor A1
Species	Rattus norvegicus (Rat)
Gene	Adora1
Synonym	A1 receptor A1-AR A1R adenosine receptor A1 RDC7
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProt	P25099
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	CHEMBL318
IUPHAR	18
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	519-37-9 HMS2095D05 7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # IDI1_000052 7-(Hydroxyethyl)theophylline KBioSS_000799 AC1Q6LF3 MolPort-001-793-760 BDBM50025585 Prestwick0_000172 NCGC00016479-08 BSPBio_000063 SMP1_000162 NINDS_000052 CHEMBL699 Spectrum4_000179 Oxyaethyltheophyllin Dilaphyllin Theophylline, 7-(2-hydroxyethyl)- Etofilina [INN-Spanish] ZB002088 1H-Purine-2, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl- Etofyllinum Frekaphyllin 7-(2-Hydroxy-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione HMS3712D05 7-(2-Hydroxyethyl)-1,3-dimethylxanthine KBio2_000799 A828855 LS-149582 AJ-09675 NCGC00016479-03 BIDD:GT0586 Prestwick3_000172 NCGC00022341-03 Cambridge id 6649214 SPBio_001837 NSC113373 Corophyllin-N SR-01000000166 Oxyetophyllinum DSSTox_GSID_23031 UNII-L164909TBI 1,3-Dimethyl-7-( beta-hydroxyethyl- xanthine 3,7-dihydro-7-(2-hydroxyethyl)- 1,3-dimethyl-1H-purine-2,6-dione HMS1383I04 7-(2-hydroxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Hydroxyethyl theophylline 7-(beta-Hydroxyethyl)theophylline KBio3_002542 AC1Q3ZH5 MLS000069731 Ascorphylline Oxytheonyl NCGC00016479-06 BRD-K83064458-001-05-7 SCHEMBL149271 NCGC00178140-02 CHEBI:94764 Spectrum2_001819 Oxphylline D07933 STK970528 EINECS 208-269-8 WLN: T56 BN DN FNVNVJ B2Q F1 H1 110298-EP2292621A1 Etofylline [INN:BAN] 5-26-14-00038 (Beilstein Handbook Reference) 7-(.beta.-Hydroxyethyl)theophylline HMS2235K09 7-(2-hydroxyethyl)-1,3-dimethyl-purine-2,6-dione IDI1_003823 7-hydroxyethyltheophylline KS-00000WEU ACMC-209kws NCGC00016479-01 BETA-HYDROXYETHYL THEOPHYLLINE Prestwick1_000172 NCGC00016479-09 BSPBio_003322 SMR000058179 NSC 113373 ChemDiv2_005108 Spectrum5_001332 Oxyaethyltheophyllin [German] DivK1c_000052 Tox21_110447 Etofillina ZINC57358 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl- Etofyllinum [INN-Latin] FT-0668429 7-(2-hydroxyethyl)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione HMS500C14 7-(2-Hydroxyethyl)theophylline KBio2_003367 AB00052458 MCULE-9071053702 AKOS000121416 NCGC00016479-04 Bio-phylline Prestwick_210 NCGC00022341-04 CAS-519-37-9 SPBio_001984 NWPRCRWQMGIBOT-UHFFFAOYSA-N CS-4837 SR-01000000166-3 Oxyphyllin (TN) DSSTox_RID_76839 V0304 1,3-Dimethyl-7-( beta-hydroxyethyl-xanthine Etofylline (INN) 3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purine-2,6-dione HMS1568D05 7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione Hydroxyethyltheophylline 7-(beta-Hydroxyethyl)theophylline, solid KBioGR_000697 AC1Q3ZH6 MLS000115542 BCBcMAP01_000126 Phyllocormin N NCGC00016479-07 BRN 0251760 Sklerodormal NE11081 Spectrum3_001711 Oxphylline (amido) D0PB2W Theophylline Related Compound F, United States Pharmacopeia (USP) Reference Standard Etofilina Z112207554 110298-EP2298305A1 Etofylline, European Pharmacopoeia (EP) Reference Standard 7-(2'-Hydroxyethyl)theophylline HMS3370P21 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione KBio1_000052 7-Theophyllineethanol L164909TBI Aethophyllinum NCGC00016479-02 beta-hydroxyethyltheophylline Prestwick2_000172 NCGC00016479-11 C9H12N4O3 Soluphylline NSC-113373 Cordalin Spectrum_000319 Oxyethyltheophylline DSSTox_CID_3031 Tox21_110447_1 Etofillina [DCIT] 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl- (9CI) etophylline GS-6113 7-(2-Hydroxyethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione HY-B1209 7-(beta-HYDROXYETHYL)-THEOPHYLLINE KBio2_005935 AC1L1CGR MFCD00055055 ANW-31370 Oxyphylline NCGC00016479-05 BPBio1_000071 SBB057458 NCGC00178140-01 CCG-39731 SPECTRUM2300357 Opera_ID_628 CTK8B1810 ST50409022 DTXSID5023031 W-109548 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) [ 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	<10000.0 nM	PMID2997628	BindingDB
Ki	105000.0 nM	PMID3806581	BindingDB,ChEMBL

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