DrugDevCovid19

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

cis-Annonacin

ID MW HBD HBA
10698767  596.945
RB NOA Rings logP
30728.42

Function

Not available

Structures

SMILES:

CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: cis-Annonacin

Vina score: -4.8

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

Step 1 - Target prediction for cis-Annonacin: SwissTargetPrediction

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

Step 2 - Blind docking for cis-Annonacin: 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 cis-Annonacin to perform blind docking.