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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	CHEMBL387506
Molecular formula	C38H44N6O5
IUPAC name	(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(oxan-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
Molecular weight	664.807
Hydrogen bond acceptor	6
Hydrogen bond donor	6
XlogP	3.4
Synonyms	N/A
Inchi Key	PSMURYWPGARIKS-ODRDEDCPSA-N
Inchi ID	InChI=1S/C38H44N6O5/c45-35-22-34(41-28-15-17-49-18-16-28)36(46)40-24-29(19-25-9-3-1-4-10-25)42-37(47)32(20-26-11-5-2-6-12-26)44-38(48)33(43-35)21-27-23-39-31-14-8-7-13-30(27)31/h1-14,23,28-29,32-34,39,41H,15-22,24H2,(H,40,46)(H,42,47)(H,43,45)(H,44,48)/t29-,32+,33+,34-/m1/s1
PubChem CID	11366268
ChEMBL	CHEMBL387506
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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