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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	N6-Cyclohexyladenosine
Molecular formula	C16H23N5O4
IUPAC name	(2R,3R,4S,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight	349.391
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	1.4
Synonyms	PDSP2_001007 ZINC4217017 C 9901 GTPL423 N(6)-Cyclohexyladenosine NCGC00093771-02 SR-01000075797 AC-27401 KB-206469 N6 -cyclohexyladenosine NCGC00261016-01 PDSP1_001025 SZBULDQSDUXAPJ-XNIJJKJLSA-N 2-[6-Amino-2-(2-morpholin-4-yl-ethylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol AKOS016009588 D02JCM MFCD00036808 n6-cyclohexyl[3h]adenosine PDSP2_001009 4616AB C16H23N5O4 HMS3261C03 N-6-cyclohexyladenosine NCGC00093771-03 PDSP1_000670 SR-01000075797-1 (2R,3R,4S,5R)-2-(6-(Cyclohexylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol Adenosine, N-cyclohexyl- CHEMBL45891 Lopac0_000331 PDSP2_000660 Tox21_500331 36396-99-3 BDBM50009552 EU-0100331 MolPort-027-835-536 NCGC00093771-01 SCHEMBL145856 CCG-204426 HY-18939 n-cyclohexyladenosine NCGC00093771-04 PDSP1_001023 ST24026156 (2R,3R,4S,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol AJ-48997 CS-5050 LP00331 N6-Cyclohexylado (CHA) [ Show all ]
Inchi Key	SZBULDQSDUXAPJ-XNIJJKJLSA-N
Inchi ID	InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
PubChem CID	9841284
ChEMBL	CHEMBL45891
IUPHAR	423
BindingDB	50009552
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	0.85 nM	PMID1542091	BindingDB
IC50	0.8511 nM	PMID1542091	ChEMBL
IC50	1.7 nM	PMID2374150	ChEMBL
IC50	2.0 nM	PMID2374150	ChEMBL
IC50	2.0 nM	PMID2374150	BindingDB
IC50	5.0 nM	PMID1875349	ChEMBL
IC50	7762.0 nM	PMID1875349	BindingDB
Kd	1.3 nM	PMID26356532	BindingDB,ChEMBL
Ki	0.85 nM	PMID8441759, PMID2258897	IUPHAR,ChEMBL
Ki	0.85 nM	PMID2258897	BindingDB
Ki	1.3 nM	, PMID1738138, PMID2995663, Bioorg. Med. Chem. Lett., (1991) 1:9:481, PMID1433217, PMID2374150	BindingDB,ChEMBL
Ki	1.31 nM	PMID3010074, PMID2374150, PMID2995663	BindingDB,ChEMBL
Ki	1.42 nM	PMID2754691	ChEMBL
Ki	3.0 nM	PMID2374150	BindingDB,ChEMBL
Ki	21.0 nM	PMID10649980	ChEMBL

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