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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	MLS000572885
Molecular formula	C24H21ClN2O2
IUPAC name	2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
Molecular weight	404.894
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	5.2
Synonyms	2-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylidene]-5,5-dimethyl-cyclohexane-1,3-dione AKOS001666748 DTXSID30361878 STK701730 2-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5,5-dimethylcyclohexane-1,3-dione CB04138 MCULE-9507708385 2-[[3-(4-chlorophenyl)-1-phenyl-4-pyrazolyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione CHEMBL1528569 SMR000194522 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione BDBM79534 HMS2171E23 UNM000000635401 2-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-5,5-dimethylcyclohexane-1,3-dione CBMicro_002262 2-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-5,5-dimethyl-cyclohexane-1,3-quinone AC1LQ9JM cid_1345509 SMSF0018266 2-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5,5-dimethyl-1,3-cyclohexanedione BIM-0002481.P001 HMS3308P05 ZINC1181900 313273-04-0 MolPort-000-420-997 [ Show all ]
Inchi Key	CCVYYARDAZOYCG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H21ClN2O2/c1-24(2)13-21(28)20(22(29)14-24)12-17-15-27(19-6-4-3-5-7-19)26-23(17)16-8-10-18(25)11-9-16/h3-12,15H,13-14H2,1-2H3
PubChem CID	1345509
ChEMBL	CHEMBL1528569
IUPHAR	N/A
BindingDB	79534
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Potency	12589.3 nM	PubChem BioAssay data set	ChEMBL

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