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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 A1
Species	Rattus norvegicus (Rat)
Gene	Adora1
Synonym	A1 receptor A1-AR A1R adenosine receptor A1 RDC7
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProt	P25099
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	CHEMBL318
IUPHAR	18
DrugBank	N/A

Ligand

Name	172516-44-8
Molecular formula	C17H24O3S2
IUPAC name	ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
Molecular weight	340.496
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	5.3
Synonyms	C-55419 ethyl 6,6-dimethyl-4-oxo-3-(sec-butylsulfanyl)-5,7-dihydro-2-benzothiophene-1-carboxylate AC1MCTY7 CHEMBL2112673 KB-77058 BDBM50454295 ethyl 3-(sec-butylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate Oprea1_222011 4,5,6,7-Tetrahydro-6,6-dimethyl-3-[(1-methylpropyl)thio]-4-oxobenzo[c]thiophene-1-carboxylic acid ethyl ester CCG-240468 FT-0625996 ACM172516448 CTK8H2434 MCULE-2559181771 Benzo[c]thiophene-1-carboxylicacid,4,5,6,7-tetrahydro-6,6-dimethyl-3-[(1-methylpropyl)thio]-4-oxo-,ethylester ethyl 3-butan-2-ylsulfanyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate ZX-AT025682 I06-2598 AKOS015896988 DTXSID80381102 MolPort-001-764-182 [ Show all ]
Inchi Key	AMPIBRMRXUZXOA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H24O3S2/c1-6-10(3)21-16-13-11(8-17(4,5)9-12(13)18)14(22-16)15(19)20-7-2/h10H,6-9H2,1-5H3
PubChem CID	2778735
ChEMBL	CHEMBL2112673
IUPHAR	N/A
BindingDB	50454295
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	3640.0 nM	PMID8558508	BindingDB,ChEMBL

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