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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	SMR000146590
Molecular formula	C14H14N2O4S
IUPAC name	S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate
Molecular weight	306.336
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	1.9
Synonyms	AI-981/36563023 ethanethioic acid S-[1-(1-acetyl-3-indolyl)-2-nitroethyl] ester REGID_for_CID_3775080 ST51059888 BDBM42045 KUC104587N S-[1-(1-ethanoylindol-3-yl)-2-nitro-ethyl] ethanethioate CHEMBL1458812 MolPort-000-775-520 SR-01000389861 AKOS001483426 ethanethioic acid S-[1-(1-acetylindol-3-yl)-2-nitro-ethyl] ester S-[1-(1-acetyl-1H-indol-3-yl)-2-nitroethyl] ethanethioate STK051729 1-acetyl-3-(1-acetylthio-2-nitroethyl)indole CBDivE_000598 MCULE-6997460420 S-{1-(1-acetyl-1H-indol-3-yl)-2-nitroethyl} ethanethioate AC1MWJ38 cid_3775080 Oprea1_481875 SR-01000389861-1 AKOS021983253 KSC-8-123 S-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate Thioacetic acid S-[1-(1-acetyl-1H-indol-3-yl)-2-nitro-ethyl] ester 35891-40-8 MLS000554273 [ Show all ]
Inchi Key	HUTFFQPOGUXDQI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C14H14N2O4S/c1-9(17)15-7-12(11-5-3-4-6-13(11)15)14(8-16(19)20)21-10(2)18/h3-7,14H,8H2,1-2H3
PubChem CID	3775080
ChEMBL	CHEMBL1458812
IUPHAR	N/A
BindingDB	42045
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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