DrugDevCovid19

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

Ladanein

ID MW HBD HBA
3084066  314.323
RB NOA Rings logP
5633.32

Function

Not available

Structures

SMILES:

COc1ccc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 4

Ligand: Ladanein

Vina score: -6.5

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

Step 1 - Target prediction for Ladanein: SwissTargetPrediction

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

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