DrugDevCovid19

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

Hydroxyxhloroquine

ID MW HBD HBA
DDC63  335.922
RB NOA Rings logP
10423.58

Function

Not available

Structures

SMILES:

CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Hydroxyxhloroquine

Vina score: -6.2

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

Step 1 - Target prediction for Hydroxyxhloroquine: SwissTargetPrediction

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

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