DrugDevCovid19

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

DTQ (Dithymoquinone)

ID MW HBD HBA
398941  328.404
RB NOA Rings logP
2432.07

Function

Not available

Structures

SMILES:

CC(C)C1=CC(=O)C2(C)C(C1=O)C1(C)C(=O)C=C(C(C)C)C(=O)C21

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: ACE2:S-glycoprotein

Ligand: DTQ (Dithymoquinone)

Vina score: -6.5

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

Step 1 - Target prediction for DTQ (Dithymoquinone): SwissTargetPrediction

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

Step 2 - Blind docking for DTQ (Dithymoquinone): 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 DTQ (Dithymoquinone) to perform blind docking.