DrugDevCovid19

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

Ethoheptazine

ID MW HBD HBA
6469  261.401
RB NOA Rings logP
4323.08

Function

DrugBank ID:

DB08988


Description:

Ethoheptazine is marketed under the name Zactane. It is a phenazepine based opioid analgesic. It was invented in the 1950s and is related to other drugs such as proheptazine. Ethoheptazine is no longer marketed in the United States. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCOC(=O)C1(c2ccccc2)CCCN(C)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Ethoheptazine

Vina score: -5.8

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

Step 1 - Target prediction for Ethoheptazine: SwissTargetPrediction

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

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