DrugDevCovid19

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

Atovaqoune

ID MW HBD HBA
DDC4  347.713
RB NOA Rings logP
3345.68

Function

Not available

Structures

SMILES:

O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Atovaqoune

Vina score: -7.9

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

Step 1 - Target prediction for Atovaqoune: SwissTargetPrediction

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

Step 2 - Blind docking for Atovaqoune: 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 Atovaqoune to perform blind docking.