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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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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	SMR000078129
Molecular formula	C15H15F3N2O2S
IUPAC name	ethyl 3-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]propanoate
Molecular weight	344.352
Hydrogen bond acceptor	8
Hydrogen bond donor	0
XlogP	3.2
Synonyms	CHEMBL1599779 MCULE-8125554747 ZINC4058282 ethyl 3-{[3-cyano-4-(trifluoromethyl)-5H,6H,7H-cyclopenta[b]pyridin-2-yl]sulfanyl}propanoate MolPort-002-277-054 AKOS003599009 HMS2482G23 SS-0319 ethyl 3-[3-cyano-4-(trifluoromethyl)-5,6,7-trihydrocyclopenta[1,2-e]pyridin-2- ylthio]propanoate MLS000050672 626227-09-6 ethyl 3-{[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}propanoate RSC005124 KS-00003RT0 ST039544 ethyl 3-[[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl]propanoate MLS002547061 AC1MGJA4 ethyl 3-{[3-cyano-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]thio}propanoate [ Show all ]
Inchi Key	ACJJLTJHFPFIQK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C15H15F3N2O2S/c1-2-22-12(21)6-7-23-14-10(8-19)13(15(16,17)18)9-4-3-5-11(9)20-14/h2-7H2,1H3
PubChem CID	2961898
ChEMBL	CHEMBL1599779
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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