DrugDevCovid19

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

Oberadilol

ID	MW	HBD	HBA
3047798	484.0	4	3

RB	NOA	Rings	logP
11	8	3	3.06

Function

Not available

Structures

SMILES:

CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Oberadilol

Vina score: -7.1

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

Step 1 - Target prediction for Oberadilol: SwissTargetPrediction

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

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