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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	CHEMBL376920
Molecular formula	C19H15N3
IUPAC name	2-amino-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
Molecular weight	285.35
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.4
Synonyms	D06NQD 2-Amino-4-(4-methylphenyl)-6-phenyl-3-pyridinecarbonitrile AKOS000286711 SR-01000520248 2-Amino-6-phenyl-4-p-tolyl-nicotinonitrile STK696423 A1811/0076551 MCULE-7406561707 2-amino-4-(4-methylphenyl)-6-phenyl-3-pyridyl cyanide BAS 00789881 SR-01000520248-1 2-amino-6-phenyl-4-p-tolylnicotinonitrile ZINC19818501 2-amino-3-cyano-4-(4-methylphenyl)-6-phenylpyridine AC1LEZMJ MolPort-000-994-656 2-amino-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile BDBM50194811 ST4039142 [ Show all ]
Inchi Key	ADSZRHDJWBZORK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H15N3/c1-13-7-9-14(10-8-13)16-11-18(15-5-3-2-4-6-15)22-19(21)17(16)12-20/h2-11H,1H3,(H2,21,22)
PubChem CID	695136
ChEMBL	CHEMBL376920
IUPHAR	N/A
BindingDB	50194811
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	274.0 nM	PMID16971117	BindingDB,ChEMBL

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