DrugDevCovid19

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

Ursolic acid

ID MW HBD HBA
64945  456.723
RB NOA Rings logP
3357.34

Function

DrugBank ID:

DB15588


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Ursolic acid

Vina score: -9.3

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

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

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