Reaction Details Report a problem with these data
Target
Chitinase
Ligand
BDBM50254181
Substrate
n/a
Meas. Tech.
ChEBML_1686168
Ki
35800±n/a nM
Citation
 Maccari, G; Deodato, D; Fiorucci, D; Orofino, F; Truglio, GI; Pasero, C; Martini, R; De Luca, F; Docquier, JD; Botta, M Design and synthesis of a novel inhibitor of T. Viride chitinase through an in silico target fishing protocol. Bioorg Med Chem Lett 27:3332-3336 (2017) [PubMed]  Article 
Target
Name:
Chitinase
Synonyms:
Chitinase | Endochitinase
Type:
PROTEIN
Mol. Mass.:
46280.30
Organism:
Hypocrea rufa
Description:
ChEMBL_117588
Residue:
424
Sequence:
MLGFLGKSMALLAALQATLTSATPVSTNDVSVEKRASGYTNAVYFTNWGIYGRNFQPQDLVASDITHVIYPFMNFQADGTVVSGDAYADYQKHYSDDSWNDVGNNAYGCVKQLFKLKKANRNLKVMLSIGGWTWSTNFPSAASTDANRKNFAKTAITFMKDWGFDGIDVDWEYPADDTQATNMVLLLKEIRSQLDAYAAQYAPGYHFLLSIAAPAGPEHYSALHMADLGQVLDYVNLMAYDYAGSWSSYSGHDANLFANPSNPNSSPYNTDQAIKAYINGGVPASKIVLGMPIYGRSFESTNGIGQTYNGIGSGSWENGIWDYKVLPKAGATVQYDSVAQAYYSYDSSSKELISFDTPDMVSKKVSYLKNLGLGGSMFWEASADKTGSDSLIGTSHRALGSLDSTQNLLSYPNSQYDNIRSGLN
  
Inhibitor
Name:
BDBM50254181
Synonyms:
CHEMBL3558803
Type:
Small organic molecule
Emp. Form.:
C21H41N7O
Mol. Mass.:
407.5965
SMILES:
C\C=C\CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
Structure:
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