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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	Rattus norvegicus (Rat)
Gene	Adora2a
Synonym	A2-AR A2A receptor adenosine receptor A2a RDC8
Disease	N/A for non-human GPCRs
Length	410
Amino acid sequence	MGSSVYITVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGVRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDGNSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCRHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFQAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSATHSGRRPNGYTLGLGGGGSAQGSPRDVELPTQERQEGQEHPGLRGHLVQARVGASSWSSEFAPS
UniProt	P30543
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	CHEMBL302
IUPHAR	19
DrugBank	N/A

Ligand

Name	CHEMBL78317
Molecular formula	C23H30N4O3
IUPAC name	8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Molecular weight	410.518
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.4
Synonyms	1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxy-2,3-dimethylphenyl)ethenyl)-7-methyl-, (E)- LS-126983 8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (E)-8-(4-Methoxy-2,3-dimethylstyryl)-7-methyl-1,3-dipropylxanthine SCHEMBL7722747 AC1O68I0 151539-19-4 8-[(E)-2-(4-Methoxy-2,3-dimethyl-phenyl)-vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione SCHEMBL7722750 BDBM50290169 [ Show all ]
Inchi Key	AUBIFWCPXCGRBT-ZRDIBKRKSA-N
Inchi ID	InChI=1S/C23H30N4O3/c1-7-13-26-21-20(22(28)27(14-8-2)23(26)29)25(5)19(24-21)12-10-17-9-11-18(30-6)16(4)15(17)3/h9-12H,7-8,13-14H2,1-6H3/b12-10+
PubChem CID	6448777
ChEMBL	CHEMBL78317
IUPHAR	N/A
BindingDB	50290169
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	3.9 nM	, Bioorg. Med. Chem. Lett., (1997) 7:18:2349	BindingDB,ChEMBL

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