DrugDevCovid19

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

Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside

ID MW HBD HBA
DDC30  340.234
RB NOA Rings logP
7734.08

Function

Not available

Structures

SMILES:

COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC(C)C)ccc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside

Vina score: -7.5

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

Step 1 - Target prediction for Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside in the SMILES input box.

Step 2 - Blind docking for Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside: 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 Isorhamnetin-3-O-α-L-rhamnopyranosyl(1→6)-O-[α-L-rhamnopyranosyl(1→2)]-O-β-D-galactopyranoside to perform blind docking.