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GLASS

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Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
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GPCR

Name	Adenosine receptor A1
Species	Rattus norvegicus (Rat)
Gene	Adora1
Synonym	A1 receptor A1-AR A1R adenosine receptor A1 RDC7
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProt	P25099
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL318
IUPHAR	18
DrugBank	N/A

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
EC50	<1.0 nM	PMID8863798	BindingDB,ChEMBL
EC50	<10000.0 nM	PMID7739005, PMID8201607	BindingDB,ChEMBL
IC50	4380.0 nM	PMID1619615	BindingDB,ChEMBL
Ki	43.9 nM	PMID1619615	ChEMBL
Ki	44.0 nM	PMID1619615	BindingDB
Ki	130.0 nM	PMID7739005, PMID8863798, PMID7707320, PMID8201607	BindingDB,ChEMBL
Ki	136.0 nM	PMID1619615	BindingDB,ChEMBL
Ki	276.0 nM	PMID1495019	BindingDB,ChEMBL
Ki	3160.0 nM	PMID1619615	BindingDB,ChEMBL

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