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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	CHEMBL3827598
Molecular formula	C26H38N6O3
IUPAC name	1,3-dibutyl-9-[4-[2-(dimethylamino)ethoxy]phenyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
Molecular weight	482.629
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	4.2
Synonyms	BDBM50187587 J3.561.728K 1,3-Dibutyl-9-[4-[2-(dimethylamino)ethoxy]phenyl]-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
Inchi Key	KKTVRWXNIYLETN-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H38N6O3/c1-5-7-14-31-23-22(24(33)32(26(31)34)15-8-6-2)30-17-9-16-29(25(30)27-23)20-10-12-21(13-11-20)35-19-18-28(3)4/h10-13H,5-9,14-19H2,1-4H3
PubChem CID	127045167
ChEMBL	CHEMBL3827598
IUPHAR	N/A
BindingDB	50187587
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	43.0 %	PMID27485602	ChEMBL
Ki	539.0 nM	PMID27485602	BindingDB,ChEMBL

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