TBK1-Map from Weekly BioAnalysis, October 2011
TBK1 was selected from the news on July 14, 2011 for Weekly Bio Analysis. The news says TBK1 is a good pharmacological intervention target for a subset of lung and pancreas cancers. So we thought that finding some candidates for TBK1-downregulating compounds can be very meaningful.
First, we searched for known drugs or compounds that downregulate TBK1. According to Gene Map, there is no known drug but some compounds have downregulating activities.
Next, we focused on PCI validation for determining possible candidates. PCI validation shows a protein-chemical interaction pair with their PDB-Ligand pair as evidence.
13 compounds were found in PCI validation, and five of them have their pharmacological action known, so it is possible that they are drug repositioning candidates.
It is possible that the rest of the eight compounds whose pharmacological actions are not known become brand new drugs, and one can test if they can actually bind to TBK1 using a 3D simulation.
eg. tanimoto coeffitient between (R,S)-Roscovitine and ligand P01 is 0.674