DrugDevCovid19

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

Compound-19

ID MW HBD HBA
DDC87  690.934
RB NOA Rings logP
111155.82

Function

Not available

Structures

SMILES:

CCN1CCOc2ccccc2C(=O)NC(C(=O)NC(C)COc2c(F)cccc2Oc2cccc(Cl)c2)CC(=O)NC(Cc2ccccc2)C1=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-19

Vina score: -8.2

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

Step 1 - Target prediction for Compound-19: 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-19 in the SMILES input box.

Step 2 - Blind docking for Compound-19: 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-19 to perform blind docking.