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GLASS

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GPCR

Name	Substance-K receptor
Species	Homo sapiens (Human)
Gene	TACR2
Synonym	NK2 receptor Neurokinin A receptor Tachykinin receptor 2 TAC2R Substance K receptor SP-E receptor SKR Neurokinin B receptor NK-2 receptor NKNAR NK-2R [ Show all ]
Disease	Urinary incontinence Pain Unspecified Irritable bowel syndrome with diarrhoea Irritable bowel syndrome Infantile colics; Postoperative ileus Depression; Anxiety Depression; Acute or chronic pain; Anxiety disorders; Urinary incontinence Chronic obstructive pulmonary disease Asthma Anxiety disorder [ Show all ]
Length	398
Amino acid sequence	MGTCDIVTEANISSGPESNTTGITAFSMPSWQLALWATAYLALVLVAVTGNAIVIWIILAHRRMRTVTNYFIVNLALADLCMAAFNAAFNFVYASHNIWYFGRAFCYFQNLFPITAMFVSIYSMTAIAADRYMAIVHPFQPRLSAPSTKAVIAGIWLVALALASPQCFYSTVTMDQGATKCVVAWPEDSGGKTLLLYHLVVIALIYFLPLAVMFVAYSVIGLTLWRRAVPGHQAHGANLRHLQAMKKFVKTMVLVVLTFAICWLPYHLYFILGSFQEDIYCHKFIQQVYLALFWLAMSSTMYNPIIYCCLNHRFRSGFRLAFRCCPWVTPTKEDKLELTPTTSLSTRVNRCHTKETLFMAGDTAPSEATSGEAGRPQDGSGLWFGYGLLAPTKTHVEI
UniProt	P21452
Protein Data Bank	N/A
GPCR-HGmod model	P21452
3D structure model	This predicted structure model is from GPCR-EXP P21452.
BioLiP	N/A
Therapeutic Target Database	T52790
ChEMBL	CHEMBL2327
IUPHAR	361
DrugBank	BE0002222

Ligand

Name	CHEMBL219162
Molecular formula	C25H21N3O4
IUPAC name	methyl N-[(3-methoxy-2-phenylquinoline-4-carbonyl)amino]-N-phenylcarbamate
Molecular weight	427.46
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	4.8
Synonyms	JLSTVOPSMZBZSR-UHFFFAOYSA-N N''-(3-methoxy-2-phenyl-quinoline-4-carbonyl)-N-phenyl-hydrazinecarboxylic acid methyl ester D0W3XD Methyl 2-{[3-methyloxy-2-phenyl-4-quinolinyl]carbonyl}-1-phenylhydrazinecarboxylate N',2-diphenylquinoline-4-carbohydrazide GTPL2129 methyl N-[(3-methoxy-2-phenylquinoline-4-carbonyl)amino]-N-phenylcarbamate BDBM50194575 SCHEMBL3959275 compound 2g [PMID: 16950620] [ Show all ]
Inchi Key	JLSTVOPSMZBZSR-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H21N3O4/c1-31-23-21(24(29)27-28(25(30)32-2)18-13-7-4-8-14-18)19-15-9-10-16-20(19)26-22(23)17-11-5-3-6-12-17/h3-16H,1-2H3,(H,27,29)
PubChem CID	16049828
ChEMBL	CHEMBL219162
IUPHAR	2129
BindingDB	50194575
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	<1000.0 nM	PMID16950620	BindingDB,ChEMBL

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