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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	CHEMBL2112926
Molecular formula	C37H42N6O7
IUPAC name	(2S,5S,8S)-5,8-dibenzyl-N-(1,3-dihydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-12-carboxamide
Molecular weight	682.778
Hydrogen bond acceptor	7
Hydrogen bond donor	8
XlogP	2.1
Synonyms	BDBM50404022
Inchi Key	KTNKTXWFXSPETO-SCZDZCSISA-N
Inchi ID	InChI=1S/C37H42N6O7/c44-21-27(22-45)41-35(48)29-18-33(46)42-32(17-25-19-38-30-14-8-7-13-28(25)30)37(50)43-31(16-24-11-5-2-6-12-24)36(49)40-26(20-39-34(29)47)15-23-9-3-1-4-10-23/h1-14,19,26-27,29,31-32,38,44-45H,15-18,20-22H2,(H,39,47)(H,40,49)(H,41,48)(H,42,46)(H,43,50)/t26-,29?,31-,32-/m0/s1
PubChem CID	71449112
ChEMBL	CHEMBL2112926
IUPHAR	N/A
BindingDB	50404022
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons.

Experimental Data

Parameter	Value	Reference	Database source
Ki	3.981 nM	PMID11844703	ChEMBL
Ki	4.0 nM	PMID11844703	BindingDB

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