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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	MLS000536463
Molecular formula	C23H23ClN2O6
IUPAC name	[2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
Molecular weight	458.895
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.3
Synonyms	2-[(4-chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-(cycloheptylamino)-2-oxoethyl] ester HMS2396K11 ZINC3254519 AKOS033616048 MLS000536463-02 (cycloheptylcarbamoyl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate CHEMBL1376861 SMR000151440 721904-42-3 MCULE-7837764820 [2-(cycloheptylamino)-2-oxidanylidene-ethyl] 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoate BDBM43379 MLS002633393 2-(4-chloro-3-nitro-benzoyl)benzoic acid [2-(cycloheptylamino)-2-keto-ethyl] ester cid_2371253 Z18396243 AC1M6DU3 [2-(cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate MolPort-005-889-293 [ Show all ]
Inchi Key	AWEVAFGPTHYXOX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H23ClN2O6/c24-19-12-11-15(13-20(19)26(30)31)22(28)17-9-5-6-10-18(17)23(29)32-14-21(27)25-16-7-3-1-2-4-8-16/h5-6,9-13,16H,1-4,7-8,14H2,(H,25,27)
PubChem CID	2371253
ChEMBL	CHEMBL1376861
IUPHAR	N/A
BindingDB	N/A
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	4466.8 nM	PubChem BioAssay data set	ChEMBL
Potency	8912.5 nM	PubChem BioAssay data set	ChEMBL
Potency	10000.0 nM	PubChem BioAssay data set	ChEMBL

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