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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	MLS000109191
Molecular formula	C21H15N5O2S
IUPAC name	2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
Molecular weight	401.444
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.4
Synonyms	2-[[(5-allyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]methyl]isoindoline-1,3-quinone BDBM51594 MCULE-2531863735 STK720049 A1956/0082252 Oprea1_225880 2-({[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}methyl)-1H-isoindole-1,3(2H)-dione AKOS000559008 EU-0085333 SR-01000427109 2-[[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]methyl]isoindole-1,3-dione BIM-0037274.P001 ZINC707678 AB00100673-01 CHEMBL1345233 Oprea1_530086 2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione BAS 01313701 HMS2300D23 SR-01000427109-1 2-{[(5-allyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]methyl}-1H-isoindole-1,3(2H)-dione CBMicro_037185 MolPort-001-961-254 2-(9-Allyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanylmethyl)-isoindole-1,3-dione AC1MEC8E cid_2876123 SMR000105137 [ Show all ]
Inchi Key	ABYATXRNYMANLA-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H15N5O2S/c1-2-11-25-16-10-6-5-9-15(16)17-18(25)22-21(24-23-17)29-12-26-19(27)13-7-3-4-8-14(13)20(26)28/h2-10H,1,11-12H2
PubChem CID	2876123
ChEMBL	CHEMBL1345233
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	10000.0 nM	PubChem BioAssay data set	ChEMBL

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