I docked the compound which showed very low Kd compared to the HIT. The compound has a peperidne ring instead of the 5-membered ring with OH group.
The compound has similar docking score, -7.4. The interactions are similar, however the bond distances are somehow shorter for the piperidine compound. This is obvious from the below figure where you can see a considerable difference in ligand conformation. This might indicate more favourable orientation leading to tighter interactions ??
I docked the compound which showed very low Kd compared to the HIT. The compound has a peperidne ring instead of the 5-membered ring with OH group.
The compound has similar docking score, -7.4. The interactions are similar, however the bond distances are somehow shorter for the piperidine compound. This is obvious from the below figure where you can see a considerable difference in ligand conformation. This might indicate more favourable orientation leading to tighter interactions ??
Originally posted by @sherifelsabbagh in https://github.com/StructuralGenomicsConsortium/CNP14-WDR91/issues/6#issuecomment-1980471606