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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	CHEMBL107306
Molecular formula	C34H39Cl2N5O3
IUPAC name	(2R)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-2-phenylethanone
Molecular weight	636.618
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.6
Synonyms	(R)-2-Amino-1-(4-{2-[(R)-2-(3,4-dichloro-phenyl)-4-(3,5-dimethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethylamino}-piperidin-1-yl)-2-phenyl-ethanone (2R)-1-(1-D-Phenylglycylpiperidine-4-ylaminoacetyl)-2alpha-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazine BDBM50120197
Inchi Key	AKWFEANKAWGNIH-XDFJSJKPSA-N
Inchi ID	InChI=1S/C34H39Cl2N5O3/c1-22-16-23(2)18-26(17-22)33(43)40-14-15-41(30(21-40)25-8-9-28(35)29(36)19-25)31(42)20-38-27-10-12-39(13-11-27)34(44)32(37)24-6-4-3-5-7-24/h3-9,16-19,27,30,32,38H,10-15,20-21,37H2,1-2H3/t30-,32+/m0/s1
PubChem CID	44337353
ChEMBL	CHEMBL107306
IUPHAR	N/A
BindingDB	50120197
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	16.0 nM	PMID12372524	BindingDB,ChEMBL

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