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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Neuropeptide S receptor
Species	Homo sapiens (Human)
Gene	NPSR1
Synonym	G-protein coupled receptor for asthma susceptibility vasopressin receptor-related receptor 1 G protein-coupled receptor 154 PGR14 NPS receptor G-protein coupled receptor 154 GPR154 G-protein coupled receptor PGR14 VRR1 [ Show all ]
Disease	Neurological disease
Length	371
Amino acid sequence	MPANFTEGSFDSSGTGQTLDSSPVACTETVTFTEVVEGKEWGSFYYSFKTEQLITLWVLFVFTIVGNSVVLFSTWRRKKKSRMTFFVTQLAITDSFTGLVNILTDINWRFTGDFTAPDLVCRVVRYLQVVLLYASTYVLVSLSIDRYHAIVYPMKFLQGEKQARVLIVIAWSLSFLFSIPTLIIFGKRTLSNGEVQCWALWPDDSYWTPYMTIVAFLVYFIPLTIISIMYGIVIRTIWIKSKTYETVISNCSDGKLCSSYNRGLISKAKIKAIKYSIIIILAFICCWSPYFLFDILDNFNLLPDTQERFYASVIIQNLPALNSAINPLIYCVFSSSISFPCREQRSQDSRMTFRERTERHEMQILSKPEFI
UniProt	Q6W5P4
Protein Data Bank	N/A
GPCR-HGmod model	Q6W5P4
3D structure model	This predicted structure model is from GPCR-EXP Q6W5P4.
BioLiP	N/A
Therapeutic Target Database	T20958
ChEMBL	CHEMBL5162
IUPHAR	302
DrugBank	BE0000948

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	Ethyl 3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1carboxylate K-5207 Oprea1_127072 AKOS015908754 Benzo[c]thiophene-1-carboxylic acid,4,5,6,7-tetrahydro-3-(methylthio)-4-oxo-,ethyl ester CTK0H3428 FT-0625995 Maybridge1_004428 RT-012581 CCG-240492 ethyl 3-(methylsulfanyl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate HMS554B06 MLS001060786 ZINC4284548 CHEMBL335334 ethyl 3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate KB-82889 OR25280 BDBM50048448 BHVLZDJJLSBOHJ-UHFFFAOYSA-N DB-043732 HMS2203P07 MCULE-7732045155 SCHEMBL1857463 3-(Methylthio)-4(5H)-oxo-6,7-dihydrobenzo[c]thiophene-1-carboxylic acid ethyl ester 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 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 CC-27848 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 [ 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
Potency	12589.3 nM	PubChem BioAssay data set	ChEMBL

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