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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 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	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	KBio3_001999 MolPort-000-707-416 SMR000387086 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 I14-94190 KM0242 NSC-337614 Spectrum2_001817 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 KBio2_005008 MCULE-9073649637 SBB005578 1H-Purine-2, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- 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 GS-6128 KBioGR_001699 NCGC00178475-01 SPBio_001833 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) KBio1_001831 KS-0000137C NSC337614 .beta.-Chloroethyltheophylline 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 KBio2_007576 MLS001048889 SCHEMBL515987 1H-Purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- 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 HMS2268J18 KBioSS_002446 NSC 337614 SpecPlus_000791 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 KBio2_002440 LS-149448 QCIARNIKNKKHFH-UHFFFAOYSA-N 1,3-Dimethyl-7-( beta-chloroethyl)xanthine 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 [ 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	8000.0 nM	PMID3806581	BindingDB,ChEMBL
Ki	8170.0 nM	PMID3010074	BindingDB
Ki	15200.0 nM	PMID12014951	BindingDB,ChEMBL

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