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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	Homo sapiens (Human)
Gene	ADORA1
Synonym	RDC7 A1 receptor A1-AR A1R adenosine receptor A1
Disease	Cardiac arrhythmias Hypertension Cardiac disease Cognitive disorders Diabetes Fatigue; Orthostatic hypotension Glaucoma Heart failure Autoimmune diabetes Atrial fibrillation; Cardiac arrhythmias Atrial fibrillation Sepsis Renal failure Parkinson's disease Neuropathic pain Acute and chronic heart failure Multiple scierosis Hypertriglyceridemia Allergy Asthma Hyperlipidaemia [ Show all ]
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProt	P30542
Protein Data Bank	6d9h, 5n2s
GPCR-HGmod model	P30542
3D structure model	This structure is from PDB ID 6d9h.
BioLiP	BL0385576, BL0417675
Therapeutic Target Database	T88714, T92072
ChEMBL	CHEMBL226
IUPHAR	18
DrugBank	BE0000013

Ligand

Name	8-Cyclopentyl-1,3-dimethylxanthine
Molecular formula	C12H16N4O2
IUPAC name	8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione
Molecular weight	248.286
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.6
Synonyms	Spectrum_000351 AKOS030211020 ZINC15880093 CCG-221695 DB-048886 HMS3374O03 KBioGR_001120 Mol Pharmacol 29: 331 (1986) NCGC00015178-07 NSC 101806 35873-49-5 SCVHFRLUNIOSGI-UHFFFAOYSA-N SPECTRUM2300193 8-cyclopentyltheophylline (cpt) Theophylline, 8-cyclopentyl- BRD-K38347298-001-06-4 EU-0100391 KBio1_000824 Lopac-C-102 NCGC00015178-02 NCGC00093819-03 1H-Purine-2, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl- NSC_1917 8-Cyclopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dione Spectrum4_000760 AC1Q6LAU UNII-U7PWT4CPL5 C-102 CTK4H5503 HMS2231K17 KBio2_005967 LS-149466 NCGC00015178-05 NCIOpen2_006919 1H-Purine-2,6-dione, 8-cyclopentyl-3,9-dihydro-1,3-dimethyl- SCHEMBL18029489 SMR000326793 8-Cyclopentyl-1,3-dimethylxanthine, >=98% (HPLC), powder SR-01000075232 BDBM81925 CCG-39502 DivK1c_000824 HMS502J06 KBioSS_000831 MolPort-003-846-098 NCGC00093819-01 NSC-101806 Spectrum2_001734 Tox21_500391 BRN 1133199 CHEMBL106265 FT-0639285 KBio2_000831 Lopac0_000391 NCGC00015178-03 NCGC00093819-04 1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl- PDSP1_000994 8-cyclopentyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 8-cyclopentyl-1,3-dimethyl-9H-purine-2,6-dione Spectrum5_001769 AKOS027320620 Xanthine, 8-cyclopentyl-1,3-dimethyl- CAS_1917 D0L5JL HMS3261O03 KBio3_001515 MLS000859932 NCGC00015178-06 NINDS_000824 1H-Purine-2,6-dione,8-cyclopentyl-3,9-dihydro-1,3-dimethyl- SCHEMBL431907 SPBio_001808 8-cyclopentyltheophylline SR-01000075232-1 BRD-K38347298-001-02-3 CHEBI:109538 DTXSID70189432 IDI1_000824 L000085 NCGC00015178-01 NCGC00093819-02 1,3-dimethyl-8-cyclopentylxanthine NSC101806 8-Cyclopentyl theophylline 8-Cyclopentyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione Spectrum3_000658 AC1L1CIO U7PWT4CPL5 BSPBio_002295 CPT; 8-Cyclopentyltheophylline GTPL385 KBio2_003399 LP00391 NCGC00015178-04 NCGC00261076-01 1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl- (9CI) PDSP2_000978 [ Show all ]
Inchi Key	SCVHFRLUNIOSGI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
PubChem CID	1917
ChEMBL	CHEMBL106265
IUPHAR	385
BindingDB	81925
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	10.0 - 31.6228 nM	PMID9827575	IUPHAR

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