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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	MRS 1754
Molecular formula	C26H26N6O4
IUPAC name	N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight	486.532
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.9
Synonyms	SCHEMBL1222380 Acetamide,N-(4-cyanophenyl)-2-[4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]- B7173 D01QYQ HMS3268F13 MolPort-023-276-567 N-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide SR-01000076213-1 8-[4-[((4-Cyanophenyl)carbamoylmethyl)oxy]phenyl]-1,3-di(n-propyl)xanthine AOB5542 CCG-204814 EU-0100729 L000415 MRS1754 NCGC00015689-03 [3H]MRS1754 (4-Cyano-phenyl)-carbamic acid 4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenyl ester A2B adenosine receptor antagonists, Adenosine/Ortho-McNeil ATL-GW-22 CHEMBL273807 GTPL453 M 6316 N-(4-cyanophenyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide NCGC00094075-02 SMR001230737 AKOS024457276 BDBM50086170 D0NE5P HMS3373J21 NCGC00015689-01 ZINC4475274 A2B adenosine receptor antagonists (oral, asthma/diabetes), Adenosine Therapeutics ATL-618 CHEBI:93269 EX-3306 Lopac-M-6316 N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide NCGC00015689-04 NCGC00094075-03 264622-58-4 AC1O7G54 ATL-GW-8 CTK8E7916 HMS2230A06 MLS002153324 N-(4-Cyanophenyl)-2-[4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy]-acetamide SR-01000076213 AKOS027427086 BRD-K72024482-001-01-3 DTXSID80424967 J-016440 MRS-1754 NCGC00015689-02 [3H]-MRS1754 A2B adenosine receptor antagonists (oral, asthma/diabetes), Clinical Data ATL-844 GTPL449 Lopac0_000729 N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide(MRS-1754) NCGC00094075-01 [ Show all ]
Inchi Key	AJBBEYXFRYFVNM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
PubChem CID	6603931
ChEMBL	CHEMBL273807
IUPHAR	449, 453
BindingDB	50086170
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	210.0 nM	PMID15664822	BindingDB,ChEMBL
Ki	400.0 nM	PMID16759111	BindingDB,ChEMBL
Ki	403.0 nM	PMID10737749, PMID11906291	BindingDB
Ki	403.0 nM	PMID10737749, PMID11906291, PMID22148859, PMID20537438, PMID19569717	BindingDB,IUPHAR,ChEMBL
Ki	407.38 nM	PMID16392813	BindingDB,ChEMBL
kon	136500.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.003472 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL

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