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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione(7-benzyl-IBMX) LS-127034 BDBM50014255 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-7-(phenylmethyl)- 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 AC1MIBV6 1-Methyl-3-isobutyl-7-benzylxanthine 58481-23-5 [ 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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