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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	CHEMBL35857
Molecular formula	C27H26ClF6N3O3
IUPAC name	N-[(E)-1-(4-chlorophenyl)-5-oxo-5-[(2-oxoazepan-3-yl)amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
Molecular weight	589.963
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	5.6
Synonyms	L015396 N-[(E)-1-(4-Chloro-benzyl)-3-(2-oxo-azepan-3-ylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide BDBM50089567
Inchi Key	ATMHFQDWDFHUDF-MDZDMXLPSA-N
Inchi ID	InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+
PubChem CID	10077113
ChEMBL	CHEMBL35857
IUPHAR	N/A
BindingDB	50089567
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	55.0 nM	PMID10888334	BindingDB,ChEMBL

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