DrugDevCovid19

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

Calonysterone

ID MW HBD HBA
101281312  476.667
RB NOA Rings logP
11740.96

Function

Not available

Structures

SMILES:

CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C[C@H](O)[C@H](O)CC1=C(O)C3=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Calonysterone

Vina score: -7.2

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

Step 1 - Target prediction for Calonysterone: SwissTargetPrediction

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

Step 2 - Blind docking for Calonysterone: 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 Calonysterone to perform blind docking.