DrugDevCovid19

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

Simeprevir

ID MW HBD HBA
24873435  749.927
RB NOA Rings logP
91274.81

Function

Not available

Structures

SMILES:

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

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

Ligand: Simeprevir

Vina score: -7.7

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

Step 1 - Target prediction for Simeprevir: SwissTargetPrediction

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

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