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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
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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	1,3-Dipropylxanthine
Molecular formula	C11H16N4O2
IUPAC name	1,3-dipropyl-7H-purine-2,6-dione
Molecular weight	236.275
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	1.9
Synonyms	1,3-Dipropyl-3,7-dihydro-purine-2,6-dione BDBM50227331 D0R3DN NSC_169317 UNII-Z02T66W92D 1,3-dipropyl-xanthine AC1Q6LGS FT-0667703 PDSP1_001233 1,3-Dipropyl-1H-purine-2,6(3H,7H)-dione 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dipropyl- ANW-66126 Cystic fibrosis therapy (CPX), SciClone L000861 PDSP2_001217 1,3-Dipropyl-3,9-dihydro-purine-2,6-dione BDBM82032 DB-068477 PDSP1_000328 Z02T66W92D AJ-51820 CHEMBL157655 GTPL427 PDSP2_000326 1,3-dipropyl-3,7-dihydro-1h-purine-2,6-dione 31542-62-8 AX8236472 D03KKK MJVIGUCNSRXAFO-UHFFFAOYSA-N SCHEMBL515771 1,3-dipropyl-7H-purine-2,6-dione AC1L53IX CAS_169317 DTXSID00185447 PDSP1_000983 ZINC4654890 1,3-di-n-propylxanthine 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl- AKOS016004647 CTK4G7324 J-018455 PDSP2_000967 [ Show all ]
Inchi Key	MJVIGUCNSRXAFO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)
PubChem CID	169317
ChEMBL	CHEMBL157655
IUPHAR	427
BindingDB	82032
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	2.5 nM	PMID10496952	PDSP

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