DrugDevCovid19

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

(+,-)-Octopamine HCl

ID	MW	HBD	HBA
102484	189.6	3	2

RB	NOA	Rings	logP
4	3	1	-0.10

Function

Not available

Structures

SMILES:

Cl.NCC(O)c1ccc(O)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: (+,-)-Octopamine HCl

Vina score: -4.8

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

Step 1 - Target prediction for (+,-)-Octopamine HCl: SwissTargetPrediction

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

Step 2 - Blind docking for (+,-)-Octopamine HCl: 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 (+,-)-Octopamine HCl to perform blind docking.