DrugDevCovid19

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

Compound-3

ID MW HBD HBA
DDC90  619.434
RB NOA Rings logP
111144.92

Function

Not available

Structures

SMILES:

CCN1CCOc2ccccc2C(=O)NC(C(=O)NC(C)COc2ccc(F)cc2Oc2ccccc2)CC(=O)NC(CC(C)C)C1=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-3

Vina score: -8.4

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

Step 1 - Target prediction for Compound-3: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compound-3 in the SMILES input box.

Step 2 - Blind docking for Compound-3: 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 Compound-3 to perform blind docking.