DrugDevCovid19

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

Compound 6

ID MW HBD HBA
DDC110  348.224
RB NOA Rings logP
12622.81

Function

Not available

Structures

SMILES:

COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Compound 6

Vina score: -5.2

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.