DrugDevCovid19

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

Sovaprevir

ID	MW	HBD	HBA
53362096	800.0	2	7

RB	NOA	Rings	logP
18	13	7	5.20

Function

DrugBank ID:

DB12069

Description:

Sovaprevir has been investigated for the treatment of Hepatitis C, Chronic. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Sovaprevir

Vina score: -7.4

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

Step 1 - Target prediction for Sovaprevir: SwissTargetPrediction

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

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