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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	MLS000520139
Molecular formula	C22H26BrNO5
IUPAC name	cyclooctyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
Molecular weight	464.356
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.7
Synonyms	4-(6-bromo-1,3-benzodioxol-5-yl)-2-keto-6-methyl-3,4-dihydro-1H-pyridine-5-carboxylic acid cyclooctyl ester cid_9550901 MLS002586600 AKOS001499229 cyclooctyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate ST50642125 MCULE-4145964946 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylic acid cyclooctyl ester cyclooctyl 4-(6-bromanyl-1,3-benzodioxol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1H-pyridine-5-carboxylate MolPort-000-915-239 AKOS022035061 cyclooctyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate STK406345 CHEMBL1549706 cyclooctyl 4-(6-bromo(2H-benzo[d]1,3-dioxolan-5-yl))-2-methyl-6-oxo-1,4,5-trih ydropyridine-3-carboxylate SMR000130552 BDBM79527 HMS2380H13 [ Show all ]
Inchi Key	CZVHUYZQVDZEOU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H26BrNO5/c1-13-21(22(26)29-14-7-5-3-2-4-6-8-14)16(10-20(25)24-13)15-9-18-19(11-17(15)23)28-12-27-18/h9,11,14,16H,2-8,10,12H2,1H3,(H,24,25)
PubChem CID	9550901
ChEMBL	CHEMBL1549706
IUPHAR	N/A
BindingDB	79527
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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