DrugDevCovid19

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

Compound-20

ID MW HBD HBA
DDC89  604.455
RB NOA Rings logP
131243.46

Function

Not available

Structures

SMILES:

CCOc1ccc(CCCNC(=O)C2CC(=O)NC(CO)C(=O)NC(Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-20

Vina score: -7.7

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

Step 1 - Target prediction for Compound-20: 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-20 in the SMILES input box.

Step 2 - Blind docking for Compound-20: 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-20 to perform blind docking.