DrugDevCovid19

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

ketotifen-N-glucuronide

ID MW HBD HBA
131769917  485.536
RB NOA Rings logP
4852.01

Function

Not available

Structures

SMILES:

C[N+]1(C2OC(C(=O)[O-])C(O)C(O)C2O)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ketotifen-N-glucuronide

Vina score: -8.3

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

Step 1 - Target prediction for ketotifen-N-glucuronide: SwissTargetPrediction

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

Step 2 - Blind docking for ketotifen-N-glucuronide: 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 ketotifen-N-glucuronide to perform blind docking.