DrugDevCovid19

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

CP-1

ID MW HBD HBA
DDC31  380.333
RB NOA Rings logP
10733.16

Function

Not available

Structures

SMILES:

CCc1noc(CC)c1CC(=O)Nc1cc(C(N)=O)ccc1NCc1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CP-1

Vina score: -8

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

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

Step 2 - Blind docking for CP-1: 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-1 to perform blind docking.