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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	4-phenyl-3-buten-2-one thiosemicarbazone
Molecular formula	C11H13N3S
IUPAC name	[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
Molecular weight	219.306
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	1.8
Synonyms	AC1NTKD9 MolPort-000-454-028 SR-01000198602 NSC-306890 STK948936 (E,E)-2-(1-Methyl-3-phenyl-2-propenylidene)hydrazinecarbothioamide 81226-84-8 Hydrazinecarbothioamide, 2-(1-methyl-3-phenyl-2-propenylidene)-, (E,E)- Probes2_000401 [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea AKOS002184015 NCGC00245573-01 SR-01000198602-1 CHEMBL1994401 NSC306890 ZINC15974424 AB00075269-01 MLS000576094 SMR000184785 benzalacetone thiosemicarbazone NSC 306890 ST50076842 (2E)-2-[(3E)-4-phenylbut-3-en-2-ylidene]hydrazinecarbothioamide 6699-22-5 HMS1577N12 Probes1_000386 [((1E,3E)-2-methyl-4-phenyl-1-azabuta-1,3-dienyl)amino]aminomethane-1-thione [ Show all ]
Inchi Key	AIVYBZNYDAYFOK-NJHPPEEMSA-N
Inchi ID	InChI=1S/C11H13N3S/c1-9(13-14-11(12)15)7-8-10-5-3-2-4-6-10/h2-8H,1H3,(H3,12,14,15)/b8-7+,13-9+
PubChem CID	5405847
ChEMBL	CHEMBL1994401
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	3162.3 nM	PubChem BioAssay data set	ChEMBL

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