DrugDevCovid19

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

Kaempferol 3-O-β–rutinoside

ID MW HBD HBA
DDC102  428.268
RB NOA Rings logP
101140.81

Function

Not available

Structures

SMILES:

O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc([O-])c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Kaempferol 3-O-β–rutinoside

Vina score: -8.5

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

Step 1 - Target prediction for Kaempferol 3-O-β–rutinoside: 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 3-O-β–rutinoside in the SMILES input box.

Step 2 - Blind docking for Kaempferol 3-O-β–rutinoside: 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 3-O-β–rutinoside to perform blind docking.