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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	CHEMBL223993
Molecular formula	C39H48N6O9
IUPAC name	(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight	744.846
Hydrogen bond acceptor	10
Hydrogen bond donor	11
XlogP	0.4
Synonyms	N/A
Inchi Key	HYGMTQWZNZMJMO-TZRHQADPSA-N
Inchi ID	InChI=1S/C39H48N6O9/c46-22-33(48)36(51)35(50)32(47)21-41-29-18-34(49)44-31(17-25-19-40-28-14-8-7-13-27(25)28)39(54)45-30(16-24-11-5-2-6-12-24)38(53)43-26(20-42-37(29)52)15-23-9-3-1-4-10-23/h1-14,19,26,29-33,35-36,40-41,46-48,50-51H,15-18,20-22H2,(H,42,52)(H,43,53)(H,44,49)(H,45,54)/t26-,29-,30+,31+,32+,33-,35-,36-/m1/s1
PubChem CID	11274473
ChEMBL	CHEMBL223993
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	0.3981 nM	PMID15615542	ChEMBL

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