DrugDevCovid19

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

Kaempferol 7-(6″-galloylglucoside)

ID MW HBD HBA
74978085  600.5911
RB NOA Rings logP
161551.33

Function

Not available

Structures

SMILES:

O=C(OCC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Kaempferol 7-(6″-galloylglucoside)

Vina score: -8.9

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

Step 1 - Target prediction for Kaempferol 7-(6″-galloylglucoside): SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Kaempferol 7-(6″-galloylglucoside) in the SMILES input box.

Step 2 - Blind docking for Kaempferol 7-(6″-galloylglucoside): 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 Kaempferol 7-(6″-galloylglucoside) to perform blind docking.