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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.
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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	2-(1-hexynyl)adenosine
Molecular formula	C16H21N5O4
IUPAC name	(2R,3R,4S,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight	347.375
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	1.3
Synonyms	(2R,3R,4S,5R)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol SCHEMBL5359016 AHJRSKVOELIMOX-RVXWVPLUSA-N (2R,3R,4S,5R)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol CHEMBL319387 BDBM50119168 (2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol CTK5G8155 adenosine, 2-(1-hexynyl)- [ Show all ]
Inchi Key	AHJRSKVOELIMOX-RVXWVPLUSA-N
Inchi ID	InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1
PubChem CID	10020580
ChEMBL	CHEMBL319387
IUPHAR	N/A
BindingDB	50119168
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Displacement	63.7 %	PMID11784146	ChEMBL
EC50	<1.0 nM	PMID8863798	BindingDB,ChEMBL
IC50	2300.0 nM	PMID1619615	BindingDB,ChEMBL
Ki	12.5 nM	PMID1619615	ChEMBL
Ki	13.0 nM	PMID1619615	BindingDB
Ki	15.9 nM	PMID1619615	ChEMBL
Ki	16.0 nM	PMID1619615	BindingDB
Ki	98.0 nM	PMID8863798	BindingDB,ChEMBL
Ki	103.0 nM	PMID1495019	BindingDB,ChEMBL
Ki	126.0 nM	PMID1732541, PMID1613750	BindingDB,ChEMBL
Ki	147.0 nM	PMID1738138	BindingDB,ChEMBL
Ki	633.0 nM	PMID1619615	BindingDB,ChEMBL

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