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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	CHEMBL439281
Molecular formula	C39H47N7O6S
IUPAC name	(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[(1-methylsulfonylpiperidin-4-yl)amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight	741.908
Hydrogen bond acceptor	8
Hydrogen bond donor	6
XlogP	2.9
Synonyms	N/A
Inchi Key	ABISVCMKGAFRBO-WNWUTZSISA-N
Inchi ID	InChI=1S/C39H47N7O6S/c1-53(51,52)46-18-16-29(17-19-46)42-35-23-36(47)44-34(22-28-24-40-32-15-9-8-14-31(28)32)39(50)45-33(21-27-12-6-3-7-13-27)38(49)43-30(25-41-37(35)48)20-26-10-4-2-5-11-26/h2-15,24,29-30,33-35,40,42H,16-23,25H2,1H3,(H,41,48)(H,43,49)(H,44,47)(H,45,50)/t30-,33+,34+,35-/m1/s1
PubChem CID	44421488
ChEMBL	CHEMBL439281
IUPHAR	N/A
BindingDB	N/A
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	0.0631 nM	PMID15615542	ChEMBL

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