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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 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	AC1NU9TY
Molecular formula	C13H12N4O3
IUPAC name	8-(4-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
Molecular weight	272.264
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	1.8
Synonyms	85872-69-1 MCULE-6860161624 STL055379 AKOS015969762 PDSP1_000312 1,3-dimethyl-8-(4-oxocyclohexa-2,5-dien-1-ylidene)-7,9-dihydropurine-2,6-dione CHEMBL27047 PDSP2_001119 8-(4-hydroxyphenyl)theophylline MolPort-000-765-299 ZINC529763 BDBM82012 PDSP1_001135 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate DTXSID30419969 SCHEMBL10723936 AKOS005708359 NPC-189 PDSP2_000310 8-(4-Hydroxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione [ Show all ]
Inchi Key	YGBHMJNRSBKDLF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H12N4O3/c1-16-11-9(12(19)17(2)13(16)20)14-10(15-11)7-3-5-8(18)6-4-7/h3-6,18H,1-2H3,(H,14,15)
PubChem CID	935972
ChEMBL	CHEMBL27047
IUPHAR	N/A
BindingDB	82012
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	130.0 nM	PMID2984420	BindingDB,ChEMBL

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