DrugDevCovid19

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

CM02

ID MW HBD HBA
DDC99  380.332
RB NOA Rings logP
10435.48

Function

Not available

Structures

SMILES:

NC1CCC(SCCCC2CCCCC2)C(NC(=O)/C=C/c2cccc(O)c2)C1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CM02

Vina score: -7.3

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

Step 1 - Target prediction for CM02: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of CM02 in the SMILES input box.

Step 2 - Blind docking for CM02: 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 CM02 to perform blind docking.