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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	CHEMBL1210313
Molecular formula	C28H41N3O3
IUPAC name	N-(3-methyl-1-morpholin-4-ylpentan-3-yl)-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide
Molecular weight	467.654
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	4.1
Synonyms	BDBM50322839 NCGC00189027-01 D0TX8L SCHEMBL2407215 N-(3-methyl-1-morpholinopentan-3-yl)-N-((1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)cyclohexanecarboxamide QA1 GTPL5815 NCGC00187765-01 rac-N-(3-methyl-1-morpholinopentan-3-yl)-N-((1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)cyclohexanecarboxamide N-(3-methyl-1-morpholin-4-ylpentan-3-yl)-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide [ Show all ]
Inchi Key	FWHNGUFKFXDMER-UHFFFAOYSA-N
Inchi ID	InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
PubChem CID	44156964
ChEMBL	CHEMBL1210313
IUPHAR	5815
BindingDB	50322839
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1.2 nM	PMID24171469	BindingDB,ChEMBL
IC50	1.3 nM	PMID24171469	BindingDB,ChEMBL
IC50	6.7 nM	PMID24171469	BindingDB,ChEMBL
IC50	10.0 nM	PMID20510609, PMID24171469	BindingDB,IUPHAR,ChEMBL
IC50	10.0 nM	PMID24171469	BindingDB
IC50	11.0 nM	PMID24171469	BindingDB,ChEMBL
IC50	23.0 nM	PMID20510609	BindingDB,ChEMBL
IC50	55.0 nM	PMID24171469	BindingDB,ChEMBL
IC50	785.0 nM	PMID20510609	BindingDB,ChEMBL
Potency	1.349 nM	PubChem BioAssay data set	ChEMBL
Potency	6.539 nM	PubChem BioAssay data set	ChEMBL
Potency	54.6 nM	PubChem BioAssay data set	ChEMBL
Potency	110.1 nM	PubChem BioAssay data set	ChEMBL
Potency	307.5 nM	PubChem BioAssay data set	ChEMBL

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