DrugDevCovid19

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

Chrysin

ID MW HBD HBA
5281607  254.223
RB NOA Rings logP
3433.52

Function

DrugBank ID:

DB15581


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Chrysin

Vina score: -7.2

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

Step 1 - Target prediction for Chrysin: SwissTargetPrediction

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

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