DrugDevCovid19

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

Comp30

ID MW HBD HBA
DDC6  330.224
RB NOA Rings logP
8633.74

Function

Not available

Structures

SMILES:

CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(CCO)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Comp30

Vina score: -7.4

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

Step 1 - Target prediction for Comp30: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Comp30 in the SMILES input box.

Step 2 - Blind docking for Comp30: 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 Comp30 to perform blind docking.