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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	MLS000724783
Molecular formula	C18H18ClF2N3O2S2
IUPAC name	4-(3-chlorophenyl)-N-[3-(difluoromethylsulfonyl)phenyl]piperazine-1-carbothioamide
Molecular weight	445.928
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	4.1
Synonyms	{[3-({[4-(3-chlorophenyl)piperazinyl]thioxomethyl}amino)phenyl]sulfonyl}difluo romethane AC1M2MFU MCULE-9967929023 4-(3-chlorophenyl)-N-[3-(difluoromethylsulfonyl)phenyl]-1-piperazinecarbothioamide N-[3-[bis(fluoranyl)methylsulfonyl]phenyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide STK807724 F1743-0022 AKOS000809899 4-(3-chlorophenyl)-N-[3-(difluoromethylsulfonyl)phenyl]piperazine-1-carbothioamide CHEMBL1388940 SMR000236945 ZINC2709006 690249-48-0 HMS2592G04 4-(3-chlorophenyl)-N-(3-((difluoromethyl)sulfonyl)phenyl)piperazine-1-carbothioamide BDBM61810 MolPort-000-380-038 4-(3-chlorophenyl)-N-{3-[(difluoromethyl)sulfonyl]phenyl}piperazine-1-carbothioamide cid_2147112 ST50777176 [ Show all ]
Inchi Key	AFYSBOFSBZXDRD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H18ClF2N3O2S2/c19-13-3-1-5-15(11-13)23-7-9-24(10-8-23)18(27)22-14-4-2-6-16(12-14)28(25,26)17(20)21/h1-6,11-12,17H,7-10H2,(H,22,27)
PubChem CID	2147112
ChEMBL	CHEMBL1388940
IUPHAR	N/A
BindingDB	61810
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	25118.9 nM	PubChem BioAssay data set	ChEMBL

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