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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.
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GPCR

Name	Adenosine receptor A3
Species	Rattus norvegicus (Rat)
Gene	Adora3
Synonym	A3 receptor A3AR Adenosine receptor A3 ARA3 TGPCR1
Disease	N/A for non-human GPCRs
Length	320
Amino acid sequence	MKANNTTTSALWLQITYITMEAAIGLCAVVGNMLVIWVVKLNRTLRTTTFYFIVSLALADIAVGVLVIPLAIAVSLEVQMHFYACLFMSCVLLVFTHASIMSLLAIAVDRYLRVKLTVRYRTVTTQRRIWLFLGLCWLVSFLVGLTPMFGWNRKVTLELSQNSSTLSCHFRSVVGLDYMVFFSFITWILIPLVVMCIIYLDIFYIIRNKLSQNLTGFRETRAFYGREFKTAKSLFLVLFLFALCWLPLSIINFVSYFNVKIPEIAMCLGILLSHANSMMNPIVYACKIKKFKETYFVILRACRLCQTSDSLDSNLEQTTE
UniProt	P28647
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	CHEMBL3360
IUPHAR	21
DrugBank	N/A

Ligand

Name	168279-54-7
Molecular formula	C12H14O3S2
IUPAC name	ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
Molecular weight	270.361
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	3.1
Synonyms	CS-0061572 Ethyl 4,5,6,7-tetrahydro-3-methylthio-4-oxobenzo[c]thiophene-1-carboxylate KS-00002A6B PS-4388 Benzo[c]thiophene-1-carboxylic acid, 4,5,6,7-tetrahydro-3-(methylthio)-4-oxo-, ethyl ester ethyl 3-(methylsulfanyl)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate HMS3328D18 MLS000859256 SMR000459435 3-Methylsulfanyl-4-oxo-4,5,6,7-tetrahydro-benzo[c]thiophene-1-carboxylic acid ethyl ester CC-27848 Ethyl 3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1carboxylate K-5207 Oprea1_127072 AKOS015908754 CTK0H3428 FT-0625995 Maybridge1_004428 RT-012581 Benzo[c]thiophene-1-carboxylic acid,4,5,6,7-tetrahydro-3-(methylthio)-4-oxo-,ethyl ester ethyl 3-(methylsulfanyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate HMS554B06 MLS001060786 ZINC4284548 CCG-240492 CHEMBL335334 ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate KB-82889 OR25280 BDBM50048448 DB-043732 HMS2203P07 MCULE-7732045155 SCHEMBL1857463 3-(Methylthio)-4(5H)-oxo-6,7-dihydrobenzo[c]thiophene-1-carboxylic acid ethyl ester BHVLZDJJLSBOHJ-UHFFFAOYSA-N CHEBI:93396 ethyl 3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate I14-35096 MolPort-001-764-188 ZX-AT002948 AC1MCTZ1 [ Show all ]
Inchi Key	BHVLZDJJLSBOHJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H14O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h3-6H2,1-2H3
PubChem CID	2778748
ChEMBL	CHEMBL335334
IUPHAR	N/A
BindingDB	50048448
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	15200.0 nM	PMID8558508	BindingDB,ChEMBL

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