DrugDevCovid19

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

Simeprevir

ID	MW	HBD	HBA
66576988	749.9	2	7

RB	NOA	Rings	logP
9	12	7	4.81

Function

Not available

Structures

SMILES:

COc1ccc2c(O[C@H]3CC4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Simeprevir

Vina score: -9.1

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.