DrugDevCovid19

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

Compound-6

ID MW HBD HBA
DDC93  550.413
RB NOA Rings logP
151042.72

Function

Not available

Structures

SMILES:

COCC(=O)N1CCN(Cc2ccc(OC)c(OCCCN3CCCCCC3=O)c2)CC(O)(COc2ccc(C)cc2)C1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-6

Vina score: -7.5

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

Step 1 - Target prediction for Compound-6: 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-6 in the SMILES input box.

Step 2 - Blind docking for Compound-6: 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-6 to perform blind docking.