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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	MLS000850078
Molecular formula	C20H21NO5S
IUPAC name	(E)-4-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid
Molecular weight	387.45
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.6
Synonyms	(E)-4-[[5-(4-tert-butylphenyl)-2-methoxycarbonyl-thiophen-3-yl]amino]-4-oxidanylidene-but-2-enoic acid AC1NWWWT ZINC1029737 (E)-4-[[5-(4-tert-butylphenyl)-2-carbomethoxy-3-thienyl]amino]-4-keto-but-2-enoic acid CHEMBL1464042 (E)-4-[[5-(4-tert-butylphenyl)-2-methoxycarbonylthiophen-3-yl]amino]-4-oxobut-2-enoic acid MolPort-001-806-768 BDBM71248 (E)-4-[[5-(4-tert-butylphenyl)-2-methoxycarbonyl-3-thiophenyl]amino]-4-oxo-2-butenoic acid cid_5714545 (E)-4-{[5-[4-(tert-butyl)phenyl]-2-(methoxycarbonyl)-3-thienyl]amino}-4-oxo-2-butenoic acid SMR000456096 [ Show all ]
Inchi Key	BRPXCJFJZAPABY-MDZDMXLPSA-N
Inchi ID	InChI=1S/C20H21NO5S/c1-20(2,3)13-7-5-12(6-8-13)15-11-14(18(27-15)19(25)26-4)21-16(22)9-10-17(23)24/h5-11H,1-4H3,(H,21,22)(H,23,24)/b10-9+
PubChem CID	5714545
ChEMBL	CHEMBL1464042
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	7943.3 nM	PubChem BioAssay data set	ChEMBL

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