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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	CHEMBL145302
Molecular formula	C34H43Cl2F6N3O3
IUPAC name	2-[1-[[1-[(4Z)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)-4-methoxyiminopentyl]piperidin-4-yl]methyl]piperidin-2-yl]ethanol
Molecular weight	726.626
Hydrogen bond acceptor	12
Hydrogen bond donor	1
XlogP	8.3
Synonyms	1-(3,5-Bis-trifluoromethyl-benzyloxy)-3-(3,4-dichloro-phenyl)-5-{4-[2-(2-hydroxy-ethyl)-piperidin-1-ylmethyl]-piperidin-1-yl}-pentan-2-one O-methyl-oxime BDBM50096931 L020325
Inchi Key	AUQCRJDJIAOZCU-WUGRJRDASA-N
Inchi ID	InChI=1S/C34H43Cl2F6N3O3/c1-47-43-32(22-48-21-24-16-26(33(37,38)39)19-27(17-24)34(40,41)42)29(25-5-6-30(35)31(36)18-25)9-14-44-12-7-23(8-13-44)20-45-11-3-2-4-28(45)10-15-46/h5-6,16-19,23,28-29,46H,2-4,7-15,20-22H2,1H3/b43-32+
PubChem CID	44215306
ChEMBL	CHEMBL145302
IUPHAR	N/A
BindingDB	50096931
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	14.0 nM	PMID11229755	BindingDB,ChEMBL

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