DrugDevCovid19

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

Ginkgolide-A

ID MW HBD HBA
9909368  408.425
RB NOA Rings logP
3960.59

Function

DrugBank ID:

DB06743


Description:

Ginkgolide A is a highly active PAF antagonist cage molecule that is isolated from the leaves of the Ginkgo biloba tree. Shows potential in a wide variety of inflammatory and immunological disorders. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Ginkgolide-A

Vina score: -5.4

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

Step 1 - Target prediction for Ginkgolide-A: SwissTargetPrediction

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

Step 2 - Blind docking for Ginkgolide-A: 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 Ginkgolide-A to perform blind docking.