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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	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	KF-17837
Molecular formula	C22H28N4O4
IUPAC name	8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Molecular weight	412.49
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.6
Synonyms	CHEMBL27508 SCHEMBL9364001 8-[2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione kf17837 141807-96-7 BDBM50006710 SCHEMBL537085 8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione KF-17387 UQGGPCQNHJCOPS-PKNBQFBNSA-N 8-[2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione; compound with 8-[2-(3,4-dimethoxy-phenyl)-vinyl]-7-methyl-1,3-dipropyl-3,7-dihydro-purine-2,6-dione L006852 1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)- SCHEMBL537086 8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione (E)-8-(3,4-Dimethoxystyryl)-7-methyl-1,3-dipropylxanthine AC1O68AZ LS-126824 [ Show all ]
Inchi Key	UQGGPCQNHJCOPS-PKNBQFBNSA-N
Inchi ID	InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+
PubChem CID	6448585
ChEMBL	CHEMBL27508
IUPHAR	N/A
BindingDB	50006710
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	1.0 nM	, Bioorg. Med. Chem. Lett., (1997) 7:18:2349	BindingDB,ChEMBL
Ki	7.8 nM	, Bioorg. Med. Chem. Lett., (1997) 7:18:2349	BindingDB,ChEMBL
Ki	8.5 nM	PMID9435909	BindingDB,ChEMBL
Ki	42.0 nM	PMID15771443, PMID15294001	BindingDB,ChEMBL

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