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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	UNII-29S2U9DRGS
Molecular formula	C27H28N6O5
IUPAC name	8-[4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
Molecular weight	516.558
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	5.7
Synonyms	29S2U9DRGS CVT-5440 8-(4-((5-(3-Methoxyphenyl)-(1,2,4)oxadiazol-3-yl)methoxy)phenyl)-1,3-dipropyl-1,3,7-trihydropurine-2,6-dione 1H-Purine-2,6-dione, 3,7-dihydro-8-(4-((5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-1,3-dipropyl- SCHEMBL239277 8-{4-[5-(3-Methoxy-phenyl)-[1,2,4]oxadiazol-3-ylmethoxy]-phenyl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione 1H-Purine-2,6-dione, 3,9-dihydro-8-(4-((5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl)methoxy)phenyl)-1,3-dipropyl- CHEMBL180693 531506-64-6 BDBM50159975 [ Show all ]
Inchi Key	AHJHSANRNGKAFS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C27H28N6O5/c1-4-13-32-24-22(26(34)33(14-5-2)27(32)35)29-23(30-24)17-9-11-19(12-10-17)37-16-21-28-25(38-31-21)18-7-6-8-20(15-18)36-3/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,29,30)
PubChem CID	10196114
ChEMBL	CHEMBL180693
IUPHAR	N/A
BindingDB	50159975
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<200.0 nM	PMID15664822	BindingDB,ChEMBL
Ki	<10000.0 nM	PMID15664822, PMID22148859	BindingDB,ChEMBL

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