DrugDevCovid19

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

Oxolinic acid

ID MW HBD HBA
4628  261.213
RB NOA Rings logP
3630.94

Function

DrugBank ID:

DB13627


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Oxolinic acid

Vina score: -6.5

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

Step 1 - Target prediction for Oxolinic 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 Oxolinic acid in the SMILES input box.

Step 2 - Blind docking for Oxolinic 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 Oxolinic acid to perform blind docking.