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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	CHEMBL319474
Molecular formula	C33H38Cl2N4O4
IUPAC name	2-[(1-benzylpiperidin-4-yl)amino]-1-[2-(3,4-dichlorophenyl)-4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethanone
Molecular weight	625.591
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	5.1
Synonyms	BDBM50120200 2-(1-Benzyl-piperidin-4-ylamino)-1-[2-(3,4-dichloro-phenyl)-4-(3,5-dimethoxy-benzoyl)-piperazin-1-yl]-ethanone
Inchi Key	ANCRAJKTKYCZOD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C33H38Cl2N4O4/c1-42-27-16-25(17-28(19-27)43-2)33(41)38-14-15-39(31(22-38)24-8-9-29(34)30(35)18-24)32(40)20-36-26-10-12-37(13-11-26)21-23-6-4-3-5-7-23/h3-9,16-19,26,31,36H,10-15,20-22H2,1-2H3
PubChem CID	44337289
ChEMBL	CHEMBL319474
IUPHAR	N/A
BindingDB	50120200
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
Ki	27.0 nM	PMID12372524	BindingDB,ChEMBL

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