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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	SMR000046898
Molecular formula	C20H19N7O3S2
IUPAC name	2-[(15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
Molecular weight	469.538
Hydrogen bond acceptor	9
Hydrogen bond donor	1
XlogP	2.0
Synonyms	MCULE-7494940195 AC1LDE7Q MolPort-002-633-732 CHEMBL1390005 2-[(12,12-dimethyl-12,13-dihydro-10H-pyrano[4',3':4,5]thieno[3,2-e]bis[1,2,4]triazolo[4,3-a:1',5'-c]pyrimidin-7-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide MLS000084021 AKOS005516544 HMS2295C16 862489-17-6 MLS002584587 STK594961 [ Show all ]
Inchi Key	ATZKGDNDJGVKBO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H19N7O3S2/c1-20(2)6-12-13(8-30-20)32-17-15(12)16-22-10-23-27(16)18-24-25-19(26(17)18)31-9-14(28)21-7-11-4-3-5-29-11/h3-5,10H,6-9H2,1-2H3,(H,21,28)
PubChem CID	665622
ChEMBL	CHEMBL1390005
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	12589.3 nM	PubChem BioAssay data set	ChEMBL

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