DrugDevCovid19

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

Corosolic acid

ID	MW	HBD	HBA
6918774	472.7	3	4

RB	NOA	Rings	logP
4	4	5	6.37

Function

Not available

Structures

SMILES:

C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[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: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Corosolic acid

Vina score: -6.8

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

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

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