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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	SMR000044012
Molecular formula	C23H31N5O2
IUPAC name	2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
Molecular weight	409.534
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	3.7
Synonyms	NCGC00070502-02 2-ethylbutyl cyano[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate HMS2457P11 SCHEMBL20523803 AC1LD91H MLS002583066 VU0604849-1 2-ethylbutyl 2-cyano-2-(3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl)acetate CHEMBL1580655 NCGC00070502-03 578733-78-5 MCULE-5845261764 AKOS005645368 MolPort-000-637-478 2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate F3225-4781 NCGC00165164-01 AB00398773-11 MLS000040685 STK920545 [ Show all ]
Inchi Key	ACIVIROIWGZWTE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C23H31N5O2/c1-4-17(5-2)16-30-23(29)18(15-24)21-22(28-13-11-27(6-3)12-14-28)26-20-10-8-7-9-19(20)25-21/h7-10,17-18H,4-6,11-14,16H2,1-3H3
PubChem CID	663230
ChEMBL	CHEMBL1580655
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	12589.3 nM	PubChem BioAssay data set	ChEMBL

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