DrugDevCovid19

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

Marboran (Methisazone)

ID MW HBD HBA
667492  234.321
RB NOA Rings logP
3522.01

Function

DrugBank ID:

DB13641


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cn1c(O)c(/N=N/C(N)=S)c2ccccc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Marboran (Methisazone)

Vina score: -5.8

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

Step 1 - Target prediction for Marboran (Methisazone): SwissTargetPrediction

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

Step 2 - Blind docking for Marboran (Methisazone): 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 Marboran (Methisazone) to perform blind docking.