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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	BRN 1229021
Molecular formula	C17H20N4O2
IUPAC name	7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
Molecular weight	312.373
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	2.5
Synonyms	7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione CHEMBL26606 7-benzyl-3-isobutyl-1-methylxanthine Xanthine, 7-benzyl-3-isobutyl-1-methyl- 7-Benzyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione DTXSID30207181 1-Methyl-3-isobutyl-7-benzylxanthine AC1MIBV6 58481-23-5 7-Benzyl-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione(7-benzyl-IBMX) LS-127034 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-7-(phenylmethyl)- BDBM50014255 [ Show all ]
Inchi Key	GNMXTSLAYORZNW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H20N4O2/c1-12(2)9-21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
PubChem CID	3041753
ChEMBL	CHEMBL26606
IUPHAR	N/A
BindingDB	50014255
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	11000.0 nM	PMID3806581	BindingDB,ChEMBL

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