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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	CHEMBL1093910
Molecular formula	C17H19N5O5
IUPAC name	(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolane-3,4-diol
Molecular weight	373.369
Hydrogen bond acceptor	9
Hydrogen bond donor	4
XlogP	1.1
Synonyms	N6-p-Methoxyphenyladenosin BDBM50315857 N-(4-Methoxyphenyl)adenosine (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(4-methoxyphenylamino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol
Inchi Key	DHSVZMSVSTXYCS-LSCFUAHRSA-N
Inchi ID	InChI=1S/C17H19N5O5/c1-26-10-4-2-9(3-5-10)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)27-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13-,14-,17-/m1/s1
PubChem CID	46886345
ChEMBL	CHEMBL1093910
IUPHAR	N/A
BindingDB	50315857
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Parameter	Value	Reference	Database source
Activity	100.0 %	PMID20345101	ChEMBL
EC50	4.571 nM	PMID20345101	ChEMBL
EC50	5.0 nM	PMID20345101	BindingDB,ChEMBL
EC50	20.89 nM	PMID20345101	ChEMBL
EC50	22.0 nM	PMID20345101	BindingDB,ChEMBL
EC50	29.0 nM	PMID20345101	BindingDB,ChEMBL
EC50	30.2 nM	PMID20345101	ChEMBL
EC50	47.86 nM	PMID20345101	ChEMBL
EC50	123.03 nM	PMID20345101	ChEMBL
EC50	142.0 nM	PMID20345101	BindingDB,ChEMBL
Emax	91.0 %	PMID20345101	ChEMBL
Emax	100.0 %	PMID20345101	ChEMBL
Emax	131.0 %	PMID20345101	ChEMBL
Ki	42.66 nM	PMID20345101	ChEMBL
Ki	43.0 nM	PMID20345101	BindingDB
Ki	71.0 nM	PMID20345101	ChEMBL
Ki	190.55 nM	PMID20345101	ChEMBL
Ki	195.0 nM	PMID20345101	BindingDB,ChEMBL
Ki	831.76 nM	PMID20345101	ChEMBL
Ki	832.0 nM	PMID20345101	BindingDB
Ki	842.0 nM	PMID20345101	ChEMBL
Ki	1862.0 nM	PMID20345101	BindingDB
Ki	1862.09 nM	PMID20345101	ChEMBL
Ki	1990.0 nM	PMID20345101	ChEMBL
Ratio EC50	4.4 -	PMID20345101	ChEMBL
Ratio EC50	4.9 -	PMID20345101	ChEMBL
Ratio Ki	4.3 -	PMID20345101	ChEMBL