DrugDevCovid19

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

Phillyrin

ID	MW	HBD	HBA
101712	534.6	4	4

RB	NOA	Rings	logP
12	11	5	0.03

Function

Not available

Structures

SMILES:

COc1ccc([C@@H]2OC[C@@H]3[C@@H](c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(OC)c4)OC[C@H]23)cc1OC

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Phillyrin

Vina score: -6.3

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

Step 1 - Target prediction for Phillyrin: SwissTargetPrediction

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

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