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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	MLS000571301
Molecular formula	C22H23N3O4S2
IUPAC name	ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Molecular weight	457.563
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.2
Synonyms	AC1LSSSA ethyl 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate MolPort-002-176-348 BIM-0037919.P001 ethyl 2-{3-[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ZINC1410545 2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1-pyrrolyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester CHEMBL1533351 AKOS000331037 ethyl 2-[3-[[4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate SMR000193669 CBMicro_037829 HMS2466N21 cid_1494229 MLS003904967 BDBM39792 ethyl 2-{3-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate STK190165 2-[3-[(4,6-diketo-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2,5-dimethyl-pyrrol-1-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester MCULE-8144864207 [ Show all ]
Inchi Key	CIDRMTABINCFNT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H23N3O4S2/c1-4-29-21(28)17-14-7-5-6-8-16(14)31-20(17)25-11(2)9-13(12(25)3)10-15-18(26)23-22(30)24-19(15)27/h9-10H,4-8H2,1-3H3,(H2,23,24,26,27,30)
PubChem CID	1494229
ChEMBL	CHEMBL1533351
IUPHAR	N/A
BindingDB	39792
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	1995.3 nM	PubChem BioAssay data set	ChEMBL
Potency	3981.1 nM	PubChem BioAssay data set	ChEMBL
Potency	10000.0 nM	PubChem BioAssay data set	ChEMBL

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