DrugDevCovid19

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

Methoxamine hydrochloride

ID MW HBD HBA
6081  247.721
RB NOA Rings logP
5411.31

Function

Not available

Structures

SMILES:

COc1ccc(OC)c(C(O)C(C)N)c1.Cl

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Methoxamine hydrochloride

Vina score: -5.4

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

Step 1 - Target prediction for Methoxamine hydrochloride: SwissTargetPrediction

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

Step 2 - Blind docking for Methoxamine hydrochloride: 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 Methoxamine hydrochloride to perform blind docking.