DrugDevCovid19

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

CP-8

ID MW HBD HBA
DDC41  475.422
RB NOA Rings logP
11545.81

Function

Not available

Structures

SMILES:

Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-8

Vina score: -7.8

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

Step 1 - Target prediction for CP-8: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of CP-8 in the SMILES input box.

Step 2 - Blind docking for CP-8: 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 CP-8 to perform blind docking.