DrugDevCovid19

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

Bemegride

ID MW HBD HBA
2310  155.212
RB NOA Rings logP
1310.69

Function

DrugBank ID:

DB13740


Description:

Bemegride is a CNS stimulant that is used to induce convulsions in experimental animals. It has also been used as a respiratory stimulant and in the treatment of barbiturate overdose. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCC1(C)CC(=O)NC(=O)C1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Bemegride

Vina score: -5.1

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

Step 1 - Target prediction for Bemegride: SwissTargetPrediction

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

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