DrugDevCovid19

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

Comp39

ID MW HBD HBA
DDC7  338.322
RB NOA Rings logP
8623.79

Function

Not available

Structures

SMILES:

CCC(C)C(NC(=O)OC(C)(C)C)C(=O)/N=c1\[nH]sc2ccccc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Comp39

Vina score: -7.1

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

Step 1 - Target prediction for Comp39: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Comp39 in the SMILES input box.

Step 2 - Blind docking for Comp39: 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 Comp39 to perform blind docking.