DrugDevCovid19

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

Oleanolic acid

ID	MW	HBD	HBA
10494	456.7	2	3

RB	NOA	Rings	logP
3	3	5	7.49

Function

Not available

Structures

SMILES:

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Oleanolic acid

Vina score: -7.7

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

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

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