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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	2-amino-4-(1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
Molecular formula	C15H10N4O3
IUPAC name	2-amino-4-(1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
Molecular weight	294.27
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	2.2
Synonyms	2-Amino-4-benzo[1,3]dioxol-5-yl-6-methoxy-pyridine-3,5-dicarbonitrile BDBM6643 SR-01000403124-1 4-Aryl-2-aminopyridine deriv. 10 CHEMBL142641 ZINC19300843 AKOS001610557 MolPort-001-897-102 4-(1,3-Benzodioxole-5-yl)-2-methoxy-6-aminopyridine-3,5-dicarbonitrile Cambridge id 5136030 ST50911758 EU-0035166 2-amino-4-(2H-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile BAS 00381296 SR-01000403124 4-(2H-benzo[d]1,3-dioxolen-5-yl)-2-amino-6-methoxypyridine-3,5-dicarbonitrile STK384975 AC1LDSV7 MCULE-3886974351 [ Show all ]
Inchi Key	ABLFQJZRWXQNFZ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H10N4O3/c1-20-15-10(6-17)13(9(5-16)14(18)19-15)8-2-3-11-12(4-8)22-7-21-11/h2-4H,7H2,1H3,(H2,18,19)
PubChem CID	700373
ChEMBL	CHEMBL142641
IUPHAR	N/A
BindingDB	6643
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	510.0 nM	PMID22827545	BindingDB,ChEMBL

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