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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	BAS 03609370
Molecular formula	C21H20F3N3O3S
IUPAC name	3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
Molecular weight	451.464
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	3.9
Synonyms	3-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-N-[2-(2-methoxyphenyl)ethyl]propanamide MLS000527090 SMR000117564 3-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-[2-(2-methoxyphenyl)et hyl]propanamide HMS2176J12 ZINC917973 AKOS000556687 MLS002535040 3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(2-methoxy-phenyl ST50272912 3-{[4-(2-furyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-[2-(2-methoxyphenyl)ethyl]propanamide MCULE-5202884813 AN-329/43211103 MolPort-001-603-448 3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(2-methoxy-phenyl)-ethyl]-propionamide CHEMBL1398953 STK340075 [ Show all ]
Inchi Key	AAYYZVXOTIKGMI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H20F3N3O3S/c1-29-16-6-3-2-5-14(16)8-10-25-19(28)9-12-31-20-26-15(17-7-4-11-30-17)13-18(27-20)21(22,23)24/h2-7,11,13H,8-10,12H2,1H3,(H,25,28)
PubChem CID	1164818
ChEMBL	CHEMBL1398953
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	10000.0 nM	PubChem BioAssay data set	ChEMBL

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