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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	CHEMBL310703
Molecular formula	C31H36Cl2F6N4O3
IUPAC name	2-[4-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
Molecular weight	697.544
Hydrogen bond acceptor	12
Hydrogen bond donor	0
XlogP	6.8
Synonyms	BDBM50093120 1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)-piperazin-1-yl]-pentan-2-one O-methyl-oxime
Inchi Key	BIAFEJMLZNVRCH-JFXHSDHMSA-N
Inchi ID	InChI=1S/C31H36Cl2F6N4O3/c1-45-40-28(20-46-19-21-14-23(30(34,35)36)17-24(15-21)31(37,38)39)25(22-4-5-26(32)27(33)16-22)6-9-41-10-12-42(13-11-41)18-29(44)43-7-2-3-8-43/h4-5,14-17,25H,2-3,6-13,18-20H2,1H3/b40-28+
PubChem CID	10394952
ChEMBL	CHEMBL310703
IUPHAR	N/A
BindingDB	50093120
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	21.0 nM	PMID11055350	BindingDB,ChEMBL

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