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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	SHA-68
Molecular formula	C26H24FN3O3
IUPAC name	N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
Molecular weight	445.494
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.7
Synonyms	847553-89-3 GTPL5813 BCP17377 N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide CHEMBL469695 SCHEMBL2856311 847555-75-3 KB-275296 SHA68 BDBM50443391 N-[(4-fluorophenyl)methyl]-3-oxo-1,1-di(phenyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[4,3-c]pyrazine-7-carboxamide D03EJP SHA 68 AKOS024458196 MolPort-035-765-747 N-[(4-Fluorophenyl)methyl]tetrahydro-3-oxo-1,1-diphenyl-3H-oxazolo[3,4-a]pyrazine-7(1H)-carboxamide [ Show all ]
Inchi Key	SFRQIPRTNYHJHP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)
PubChem CID	11374217
ChEMBL	CHEMBL469695
IUPHAR	5813
BindingDB	50443391
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	5.3 nM	PMID24171469	BindingDB,ChEMBL
IC50	14.0 nM	PMID24171469	BindingDB,ChEMBL
IC50	25.0 nM	PMID24171469	BindingDB,ChEMBL
IC50	28.0 nM	PMID24171469	BindingDB,ChEMBL
IC50	48.0 nM	PMID24171469	BindingDB,ChEMBL
IC50	420.0 nM	PMID24171469	BindingDB,ChEMBL
pKb	7.5 -	PMID19473027	ChEMBL
pKb	7.99 -	PMID21466221	ChEMBL
pKb	8.03 -	PMID21466221	ChEMBL

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