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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	SMR000104521
Molecular formula	C12H16N6O4
IUPAC name	5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight	308.298
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	-0.7
Synonyms	HMS3371J21 REGID_for_CID_2868392 A2191/0092134 CHEBI:91647 MLS000108567 ST092443 BAS 00485788 ChemDiv2_002128 HMS2187P21 NCGC00015405-02 [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylcarboxamide 78647-50-4 BRD-A35338386-001-04-6 L000437 SCHEMBL19928417 AC1MF9Y7 CTK8F6931 MLS001077284 STK762128 5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide (non-preferred name) BCP08034 HMS3268O07 NSC_448222 CAS_35920-39-9 MCULE-6160962792 AKOS000656214 CHEMBL277076 HMS1375A16 MolPort-001-935-391 ZINC00053379 5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide BDBM86761 [ Show all ]
Inchi Key	JADDQZYHOWSFJD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)
PubChem CID	2868392
ChEMBL	CHEMBL277076
IUPHAR	N/A
BindingDB	86761
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	14.0 nM	PMID27282729, PMID10494877	PDSP,BindingDB

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