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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	MLS000068755
Molecular formula	C22H18ClN5O
IUPAC name	N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide
Molecular weight	403.87
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	4.7
Synonyms	AC1LCZH9 MCULE-5703379601 N-(1-butyl-3-cyano-pyrrolo[3,2-b]quinoxalin-2-yl)-2-chloranyl-benzamide SR-01000613485-2 Oprea1_847061 YTL-373-003 C4 HMS2377L24 N-(1-butyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-2-chlorobenzamide SMR000039762 AKOS005458573 MLS-0014644.0001 N-(1-butyl-3-cyano-pyrrolo[3,2-b]quinoxalin-2-yl)-2-chloro-benzamide STK524879 CHEMBL1575869 MLS002581297 regid857446 ZINC2278205 372505-45-8 KUC113455N N-(1-butyl-3-cyano-2-pyrrolo[3,2-b]quinoxalinyl)-2-chlorobenzamide SR-01000613485 BDBM30722 MLS-0014644.0002 N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide US9045483, 2 cid_658797 MolPort-002-552-576 SCHEMBL6980462 [ Show all ]
Inchi Key	ABIGPTDIQKRVCS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H18ClN5O/c1-2-3-12-28-20(27-22(29)14-8-4-5-9-16(14)23)15(13-24)19-21(28)26-18-11-7-6-10-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
PubChem CID	658797
ChEMBL	CHEMBL1575869
IUPHAR	N/A
BindingDB	30722
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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