DrugDevCovid19

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

36c

ID MW HBD HBA
DDC136  138.111
RB NOA Rings logP
2211.70

Function

Not available

Structures

SMILES:

CC(=O)Nc1ccc(C)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: 36c

Vina score: -5

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

Step 1 - Target prediction for 36c: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 36c in the SMILES input box.

Step 2 - Blind docking for 36c: 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 36c to perform blind docking.