DrugDevCovid19

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

Metamizole

ID MW HBD HBA
3111  311.414
RB NOA Rings logP
572-0.02

Function

DrugBank ID:

DB04817


Description:

Metamizole, formerly marketed as Dimethone tablets and injection, Protemp oral liquid, and other drug products, was associated with potentially fatal agranulocytosis. Approvals of the NDA's for dipyrone drug products were withdrawn on June 27, 1977 (see the Federal Register of June 17, 1977 (42 FR 30893)). Withdrawn from the Canadian market in 1963. [DrugBank]

Targets:

Prostaglandin G/H synthase 1 (Humans) [DrugBank]

Pharmacodynamics:

Dipyrone is a non-steroidal anti-inflammatory drug (NSAID), commonly used in the past as a powerful painkiller and fever reducer. [DrugBank]

Structures

SMILES:

Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Metamizole

Vina score: -7

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

Step 1 - Target prediction for Metamizole: SwissTargetPrediction

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

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