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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-Phenyladenosine
Molecular formula	C16H17N5O4
IUPAC name	(2R,3R,4S,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight	343.343
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	1.2
Synonyms	CHEMBL262083 n-phenyladenosine REGID_for_CID_101430 Adenosine, N-phenyl- HMS2234O19 NCGC00023481-04 (2R,3R,4S,5R)-2-(6-anilino-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol CHEBI:112766 MLS002153269 PDSP1_001026 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-phenylazanylpurin-9-yl)oxolane-3,4-diol AC1L2QTP cid_101430 SCHEMBL1050156 AKOS030575567 MLS000069355 NSC 517192 (2R,3R,4S,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol N(6)-Phenyladenosine PDSP2_001010 23589-16-4 AC1Q4YO5 CTK1A2659 NCGC00023481-03 SMR000058677 BDBM42467 MLS001074192 Opera_ID_298 (2R,3R,4S,5R)-2-(6-anilinopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol [ Show all ]
Inchi Key	QVUUUSJUORLECR-XNIJJKJLSA-N
Inchi ID	InChI=1S/C16H17N5O4/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/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1
PubChem CID	101430
ChEMBL	CHEMBL262083
IUPHAR	N/A
BindingDB	42467
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	3.3 nM	PMID1542091	BindingDB
IC50	3.311 nM	PMID1542091	ChEMBL
IC50	6.5 nM	PMID2374150	BindingDB,ChEMBL
Ki	3.0 nM	PMID2374150, PMID2258897	BindingDB,ChEMBL
Ki	3.2 nM	PMID2993623, PMID2258897	BindingDB,ChEMBL
Ki	3.5 nM	PMID1433217	ChEMBL
Ki	4.0 nM	PMID1433217	BindingDB
Ki	4.6 nM	PMID2374150, PMID1738138, PMID2888894	BindingDB,ChEMBL
Ki	4.62 nM	PMID2374150	ChEMBL
Ki	5.0 nM	PMID1738138	BindingDB
Ki	16.0 nM	PMID1766003	BindingDB,ChEMBL
Ratio	21.0 -	PMID1433217	ChEMBL

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