DrugDevCovid19

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

Apigetrin

ID MW HBD HBA
5280704  432.467
RB NOA Rings logP
101041.81

Function

Not available

Structures

SMILES:

O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Apigetrin

Vina score: -8

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

Step 1 - Target prediction for Apigetrin: SwissTargetPrediction

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

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