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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	ST-1535
Molecular formula	C12H16N8
IUPAC name	2-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine
Molecular weight	272.316
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	1.8
Synonyms	CTK1D0597 AKOS030562134 GTPL5613 2-butyl-9-methyl-8-(2H-1,2,3-triazol-2-yl)-9H-purin-6-amine 2-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine SCHEMBL5362208 D0O0FP ST1535 AS-35290 L001675 2-butyl-9-methyl-8-(2h-1,2,3-triazol-2-yl)-9h-purin-6-ylamine 496955-42-1 CHEMBL197669 ST 1535 9H-Purin-6-amine, 2-butyl-9-methyl-8-(2H-1,2,3-triazol-2-yl)- DTXSID60432000 ZINC1554291 BDBM50176058 SB16783 2-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine [ Show all ]
Inchi Key	CYYQMAWUIRPCNW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
PubChem CID	9860294
ChEMBL	CHEMBL197669
IUPHAR	5613
BindingDB	50176058
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	71.8 nM	PMID23602401, PMID16250647	IUPHAR,ChEMBL
Ki	72.0 nM	PMID16250647	BindingDB
Ki	79.0 nM	PMID24164628	BindingDB
Ki	79.2 nM	PMID24164628	ChEMBL
Ki	100.0 nM	PMID23789814	ChEMBL

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