DrugDevCovid19

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

CP-2

ID MW HBD HBA
DDC35  328.225
RB NOA Rings logP
7103-1.31

Function

Not available

Structures

SMILES:

Cc1nonc1CC(=O)N1CCC[C@H]1CNC(=O)c1cn[nH]c(=O)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-2

Vina score: -8.3

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

Step 1 - Target prediction for CP-2: 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-2 in the SMILES input box.

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