DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Piperolactam A

ID MW HBD HBA
3081016  265.322
RB NOA Rings logP
2442.95

Function

Not available

Structures

SMILES:

COc1cc2c3c(cc4ccccc4c3c1O)NC2=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Piperolactam A

Vina score: -7.7

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Piperolactam A: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Piperolactam A in the SMILES input box.

Step 2 - Blind docking for Piperolactam A: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Piperolactam A to perform blind docking.