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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.
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GPCR

Name	Adenosine receptor A2a
Species	Cavia porcellus (Guinea pig)
Gene	ADORA2A
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	409
Amino acid sequence	MSSSVYITVELVIAVLAILGNVLVCWAVWINSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLTITIDRYIAIRIPLRYNGLVTCTRAKGIIAICWVLSFAIGLTPMLGWNNCSQPKGDKNHSESCDEGQVTCLFEDVVPMNYMVYYNFFAFVLVPLLLMLGIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHPAKSLAIIVGLFALCCLPLNIINCFTFFCPECDHAPPWLMYLTIILSHGNSVVNPLIYAYRIREFRQTFRKIIRSHILRRRELFKAGGTSARASAAHSPEGEQVSLRLNGHPPGVWANGSALRPEQRPNGYVLGLVSGRSAQRSHGDASLSDVELLSHEHKGTCPESPSLEDPPAHGGAGVS
UniProt	P46616
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	CHEMBL2605
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	AC1OA4F2
Molecular formula	C13H12N4O3
IUPAC name	8-(2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
Molecular weight	272.264
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.1
Synonyms	2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate AKOS005710257 MLS000551582 STL057663 8-(2-hydroxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione Oprea1_464092 1,3-dimethyl-8-(6-oxocyclohexa-2,4-dien-1-ylidene)-7,9-dihydropurine-2,6-dione DTXSID20425317 SR-01000148099 BDBM50020845 MolPort-000-767-069 ZINC15974495 (8Z)-1,3-dimethyl-8-(6-oxocyclohexa-2,4-dien-1-ylidene)-7,9-dihydropurine-2,6-dione 85872-57-7 CHEMBL415248 SCHEMBL10614178 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-hydroxyphenyl)-1,3-dimethyl- AKOS001715451 MCULE-4965365232 SR-01000148099-1 8-(2-Hydroxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione CCG-121918 MolPort-002-601-865 1,3-Dimethyl-8-(2-hydroxyphenyl)xanthine AC1NUA0D CTK3C8037 SMR000145507 [ Show all ]
Inchi Key	AQYLAPWVIRRDFG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-5-3-4-6-8(7)18/h3-6,18H,1-2H3,(H,14,15)
PubChem CID	936355
ChEMBL	CHEMBL415248
IUPHAR	N/A
BindingDB	50020845
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	1700.0 nM	PMID2984420	BindingDB,ChEMBL

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