DrugDevCovid19

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

Hopeaphenol

ID	MW	HBD	HBA
495605	906.9	10	10

RB	NOA	Rings	logP
15	12	12	9.12

Function

Not available

Structures

SMILES:

Oc1ccc(C2Oc3cc(O)cc4c3C2c2cc(O)cc(O)c2C(c2ccc(O)cc2)C4C2c3cc(O)cc4c3C(c3cc(O)cc(O)c3C2c2ccc(O)cc2)C(c2ccc(O)cc2)O4)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Hopeaphenol

Vina score: -6.5

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

Step 1 - Target prediction for Hopeaphenol: SwissTargetPrediction

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

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