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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	4,4,4-trichloro-3-(methylamino)-1-(4-nitrophenyl)butan-1-one
Molecular formula	C11H11Cl3N2O3
IUPAC name	4,4,4-trichloro-3-(methylamino)-1-(4-nitrophenyl)butan-1-one
Molecular weight	325.57
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	2.9
Synonyms	4,4,4-tris(chloranyl)-3-(methylamino)-1-(4-nitrophenyl)butan-1-one cid_3739292 STK836647 317335-57-2 BDBM33111 MLS000590271 SR-01000078389 AC1MVVH5 HMS2553H15 UNM-0000306212 C11H11Cl3N2O3 MolPort-000-815-101 4,4,4-Trichloro-3-methylamino-1-(4-nitro-phenyl)-butan-1-one CHEMBL1430795 SR-01000078389-1 AKOS001589395 MCULE-4519727251 UNM000011095301 4,4,4-trichloro-3-(methylamino)-1-(4-nitrophenyl)-1-butanone CBDivE_005031 SMR000217256 [ Show all ]
Inchi Key	FQIHYTIJLIRZDF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H11Cl3N2O3/c1-15-10(11(12,13)14)6-9(17)7-2-4-8(5-3-7)16(18)19/h2-5,10,15H,6H2,1H3
PubChem CID	3739292
ChEMBL	CHEMBL1430795
IUPHAR	N/A
BindingDB	33111
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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