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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	851371-22-7
Molecular formula	C17H12N6O
IUPAC name	4-(furan-2-yl)-N-pyridin-3-yl-5-pyrimidin-4-ylpyrimidin-2-amine
Molecular weight	316.324
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	1.7
Synonyms	C17H12N6O LAS-38096 [4,5'-Bipyrimidin]-2'-amine, 4'-(2-furanyl)-N-3-pyridinyl- (4,5'-Bipyrimidin)-2'-amine, 4'-(2-furanyl)-N-3-pyridinyl- 4''-(furan-2-yl)-N-(pyridin-3-yl)-4,5''-bipyrimidin-2''-amine Adenosine A2b receptor antagonists (inflammation), Almirall CTK2I4385 SCHEMBL5239713 4'-(Furan-2-yl)-N-(pyridin-3-yl)-[4,5'-bipyrimidin]-2'-amine AS-19599 GTPL5617 YRPIMMMBNUUYLG-UHFFFAOYSA-N 168SF9F04E LAS38096 4'-(2-Furyl)-N-(3-pyridinyl)-4,5'-bipyrimidin-2'-amine AJ-64550 D08ECB UNII-168SF9F04E 4-furan-2-yl-N-pyridin-3-yl-5-pyrimidin-4-ylpyrimidin-2-amine BDBM50211685 Kinome_3729 ZINC13981593 (4'-FURAN-2-YL-[4,5']BIPYRIMIDINYL-2'-YL)-PYRIDIN-3-YL-AMINE 4''-(2-furyl)-N-pyridin-3-yl-4,5''-bipyrimidin-2''-amine CHEMBL375293 MolPort-029-940-546 4'-(2-furyl)-N-pyridin-3-yl-4,5'-bipyrimidin-2'-amine AKOS022179022 DTXSID90471104 Y1268 [ Show all ]
Inchi Key	YRPIMMMBNUUYLG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H12N6O/c1-3-12(9-18-6-1)22-17-20-10-13(14-5-7-19-11-21-14)16(23-17)15-4-2-8-24-15/h1-11H,(H,20,22,23)
PubChem CID	11716665
ChEMBL	CHEMBL375293
IUPHAR	5617
BindingDB	50211685
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	14.0 %	PMID17469811	ChEMBL
Ki	<1000.0 nM	PMID17469811	BindingDB,ChEMBL
Ki	2821.0 nM	PMID17469811, PMID20137946, PMID20137946	BindingDB,IUPHAR,ChEMBL

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