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GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	BW A533U
Molecular formula	C14H12N4O4
IUPAC name	4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid
Molecular weight	300.274
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	1.7
Synonyms	85872-58-8 CHEMBL11048 Benzoic acid, 4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)- PDSP2_000968 BW-A-533U AC1L35UK DTXSID50235183 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzoic acid BW A-533U SCHEMBL7110639 8-(4-Carboxyphenyl)theophylline BDBM50018159 PDSP1_000984 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzoic acid [ Show all ]
Inchi Key	VOGIMZNURUXDIJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H12N4O4/c1-17-11-9(12(19)18(2)14(17)22)15-10(16-11)7-3-5-8(6-4-7)13(20)21/h3-6H,1-2H3,(H,15,16)(H,20,21)
PubChem CID	135109
ChEMBL	CHEMBL11048
IUPHAR	N/A
BindingDB	50018159
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
360109	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
360110	Adenosine receptor A1	P28190	ADORA1	Bos taurus (Bovine)	326
360111	Adenosine receptor A2a	P46616	ADORA2A	Cavia porcellus (Guinea pig)	409
556973	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412

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