DrugDevCovid19

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

3,4,5-Tri-O-galloylquinic acid

ID MW HBD HBA
127406  648.51115
RB NOA Rings logP
211841.13

Function

Not available

Structures

SMILES:

O=C(OC1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: 3,4,5-Tri-O-galloylquinic acid

Vina score: -8.6

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

Step 1 - Target prediction for 3,4,5-Tri-O-galloylquinic acid: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 3,4,5-Tri-O-galloylquinic acid in the SMILES input box.

Step 2 - Blind docking for 3,4,5-Tri-O-galloylquinic acid: 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 3,4,5-Tri-O-galloylquinic acid to perform blind docking.