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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	SMR000012485
Molecular formula	C20H22F3N5O2S
IUPAC name	N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
Molecular weight	453.484
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	3.3
Synonyms	HMS2166B08 MLS000030615 AC1LCOYO N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-[4-(2-furyl)-6-(trifluoromethyl)pyrimid in-2-ylthio]butanamide HMS3323D08 ST50339730 MLS000888668 AKOS000556545 N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide CHEMBL1403616 MCULE-2465451403 ZINC4375071 N-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-butyramide BAS 03609872 [ Show all ]
Inchi Key	AASTWJDSVIWDFE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H22F3N5O2S/c1-4-28-13(3)18(12(2)27-28)26-17(29)8-6-10-31-19-24-14(15-7-5-9-30-15)11-16(25-19)20(21,22)23/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,26,29)
PubChem CID	653690
ChEMBL	CHEMBL1403616
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	5011.9 nM	PubChem BioAssay data set	ChEMBL

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