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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	CHEMBL41068
Molecular formula	C35H42Cl2F6N4O5
IUPAC name	ethyl 1-[2-[4-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperazin-1-yl]acetyl]piperidine-4-carboxylate
Molecular weight	783.634
Hydrogen bond acceptor	14
Hydrogen bond donor	0
XlogP	7.0
Synonyms	BDBM50093123 1-[2-(4-{5-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-4-[(Z)-methoxyimino]-pentyl}-piperazin-1-yl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
Inchi Key	ARGUIKFIPCGABR-HOGWAELTSA-N
Inchi ID	InChI=1S/C35H42Cl2F6N4O5/c1-3-52-33(49)24-6-10-47(11-7-24)32(48)20-46-14-12-45(13-15-46)9-8-28(25-4-5-29(36)30(37)18-25)31(44-50-2)22-51-21-23-16-26(34(38,39)40)19-27(17-23)35(41,42)43/h4-5,16-19,24,28H,3,6-15,20-22H2,1-2H3/b44-31+
PubChem CID	44314577
ChEMBL	CHEMBL41068
IUPHAR	N/A
BindingDB	50093123
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. 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
Ki	409.0 nM	PMID11055350	BindingDB,ChEMBL

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