DrugDevCovid19

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

CP-11

ID MW HBD HBA
DDC33  530.413
RB NOA Rings logP
8965.70

Function

Not available

Structures

SMILES:

CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)C3c4ccccc4Oc4ccccc43)scc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-11

Vina score: -8.2

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

Step 1 - Target prediction for CP-11: 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-11 in the SMILES input box.

Step 2 - Blind docking for CP-11: 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-11 to perform blind docking.