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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	CHEMBL178846
Molecular formula	C22H25ClN6O5
IUPAC name	(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2,5-dimethoxyphenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight	488.929
Hydrogen bond acceptor	9
Hydrogen bond donor	4
XlogP	1.3
Synonyms	(1S,2R,3S,4R,5S)-4-(6-(2,5-dimethoxybenzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide BDBM50163014 CHEMBL2112157 1N-methyl-4-[2-chloro-6-(2,5-dimethoxybenzylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide
Inchi Key	ABUUWIZJEMSEFP-KYOARWNFSA-N
Inchi ID	InChI=1S/C22H25ClN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22-/m1/s1
PubChem CID	71456194
ChEMBL	CHEMBL2112157
IUPHAR	N/A
BindingDB	50163014
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	1600.0 nM	PMID18424135, PMID15771421	BindingDB,ChEMBL

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