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GLASS

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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	SMR000196863
Molecular formula	C13H9ClN2O3S2
IUPAC name	methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
Molecular weight	340.796
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	3.9
Synonyms	Z21509602 2-[[5-(3-chlorobenzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]thio]acetic acid methyl ester EU-0047949 methyl 2-{[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate MLS000575827 AKOS001057872 MCULE-1337041334 ST096682 CHEMBL1521044 methyl 2-[[5-(3-chloranyl-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoate ZINC95138 433694-47-4 F1137-0005 methyl {[5-(3-chloro-1-benzothien-2-yl)-1,3,4-oxadiazol-2-yl]thio}acetate MolPort-000-643-414 BDBM93968 methyl 2-((5-(3-chlorobenzo[b]thiophen-2-yl)-1,3,4-oxadiazol-2-yl)thio)acetate STL012000 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]thio]acetic acid methyl ester cid_707664 methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate AC1LE7KF HMS2328A11 methyl {[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetate methyl 2-[5-(3-chlorobenzo[b]thiophen-2-yl)-1,3,4-oxadiazol-2-ylthio]acetate [ Show all ]
Inchi Key	AEALYBTZQMLFBC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H9ClN2O3S2/c1-18-9(17)6-20-13-16-15-12(19-13)11-10(14)7-4-2-3-5-8(7)21-11/h2-5H,6H2,1H3
PubChem CID	707664
ChEMBL	CHEMBL1521044
IUPHAR	N/A
BindingDB	N/A
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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