DrugDevCovid19

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

Compound-16

ID MW HBD HBA
DDC84  486.324
RB NOA Rings logP
13943.77

Function

Not available

Structures

SMILES:

COc1cccc(-c2cc(-c3cc(CC(=O)O)ccc3OCC(N)=O)nn2CCc2ccccc2)c1OC

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-16

Vina score: -8.1

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

Step 1 - Target prediction for Compound-16: 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-16 in the SMILES input box.

Step 2 - Blind docking for Compound-16: 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-16 to perform blind docking.