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GLASS

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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	CHEMBL2089347
Molecular formula	C27H24ClN5O2
IUPAC name	(1R,2R,3S,4R,5S)-4-[2-[2-(2-chlorophenyl)ethynyl]-6-(2-phenylethylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
Molecular weight	485.972
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	4.2
Synonyms	BDBM50420428
Inchi Key	ABFQFLRHGIKUFY-BKVHWLPGSA-N
Inchi ID	InChI=1S/C27H24ClN5O2/c28-20-9-5-4-8-17(20)10-11-21-31-26(29-13-12-16-6-2-1-3-7-16)22-27(32-21)33(15-30-22)23-18-14-19(18)24(34)25(23)35/h1-9,15,18-19,23-25,34-35H,12-14H2,(H,29,31,32)/t18-,19+,23+,24+,25-/m0/s1
PubChem CID	70687116
ChEMBL	CHEMBL2089347
IUPHAR	N/A
BindingDB	50420428
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	37.0 %	PMID23145215	ChEMBL

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