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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	Oprea1_100136
Molecular formula	C14H14N4O2
IUPAC name	1,3,7-trimethyl-8-phenylpurine-2,6-dione
Molecular weight	270.292
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	1.6
Synonyms	1,3,7-Trimethyl-8-phenyl-3,7-dihydro-purine-2,6-dione 3IGY251T33 DTXSID10485465 UNII-3IGY251T33 8-phenylcaffeine 1,3,7-Trimethyl-8-phenylxanthine CHEMBL21053 ZINC12405606 1,3,7-trimethyl-8-phenyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione BDBM50018171 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-phenyl- CTK2A5937 SCHEMBL4146728 6439-88-9 [ Show all ]
Inchi Key	MBYIBRUTNFFDFL-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H14N4O2/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9/h4-8H,1-3H3
PubChem CID	12295531
ChEMBL	CHEMBL21053
IUPHAR	N/A
BindingDB	50018171
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	15000.0 nM	PMID8410976, PMID12139454, PMID9435909, PMID2724296, PMID8182711	BindingDB,ChEMBL
Ki	17000.0 nM	PMID27836398, PMID26392370, PMID2984420	BindingDB,ChEMBL
Ki	33000.0 nM	PMID9435909	BindingDB,ChEMBL

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