BDBM50339140 (6S,9S,12S,15S,18S,21S)-1-amino-6-((R)-2-amino-3-mercaptopropanamido)-15-(4-aminobutyl)-12-((R)-1-hydroxyethyl)-1-imino-9,23-dimethyl-18-(2-(methylthio)ethyl)-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazatetracosane-21-carboxylic acid::CHEMBL454958::CRATKML

SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](-[#6])=O)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#7])=O

InChI Key InChIKey=OHJQQXNEGKSZDN-YKOGOWNISA-N

Data  1 KI

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50339140   

TargetBotulinum neurotoxin type A(Clostridium botulinum)
U.S. Army Medical Research Institute Of Infectious Diseases

Curated by ChEMBL
LigandPNGBDBM50339140((6S,9S,12S,15S,18S,21S)-1-amino-6-((R)-2-amino-3-m...)
Affinity DataKi:  1.90E+3nMAssay Description:Binding affinity to Clostridium botulinum BoNT/AMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed