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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	HE-NECA
Molecular formula	C18H24N6O4
IUPAC name	(2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight	388.428
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	0.8
Synonyms	(2s,3s,4r,5r)-5-[6-amino-2-(hex-1-yn-1-yl)-9h-purin-9-yl]-n-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide(non-preferred name) CHEMBL410873 NCGC00094002-01 SCHEMBL8102867 2-Hexynyl-5 inverted exclamation marka-ethylcarboxamidoadenosine AC1Q5OOO H 8034 PDSP1_000974 ZINC3779696 (2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynyl-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide 2-Hexynyl-NECA CCG-204723 Heneca PDSP2_000958 141018-30-6 EU-0100635 NCGC00094002-02 SR-01000075918 2-Hexynyl-5'-ethylcarboxamidoadenosine BDBM50453224 PDSP1_001061 (2S,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide 2-Hexynyladenosine-5'-N-ethylcarboxamide Lopac0_000635 PDSP2_001045 2-(1-Hexyn-1-yl)adenosine-5 inverted exclamation marka-N-ethyluronamide AC1L4US1 GTPL373 PDSP1_000292 SR-01000075918-1 (2S,3S,4R,5R)-5-(6-Amino-2-hex-1-ynyl-purin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide 2-Hexynyl-5'-N-ethylcarboxamidoadenosine beta-D-Ribosuranuronamide, 1-(6-amino-2-(1-hexynyl)-9H-purin-9-yl)-1-deoxy-N-ethyl- HE-NECA, solid, >=98% (HPLC) PDSP2_000291 [ Show all ]
Inchi Key	FDEACFAXFCKCHZ-MOROJQBDSA-N
Inchi ID	InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1
PubChem CID	164437
ChEMBL	CHEMBL410873
IUPHAR	373
BindingDB	50453224
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	63.0957 nM	PMID12109910	IUPHAR

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