DrugDevCovid19

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

Samatasvir

ID MW HBD HBA
58310140  885.146
RB NOA Rings logP
171497.60

Function

DrugBank ID:

DB12660


Description:

Samatasvir has been used in trials studying the treatment of Hepatitis C, Chronic, Chronic Hepatitis C Virus, and Chronic Hepatitis C Infection. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3csc4c(-c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)[nH]6)cc5)csc34)cc2[nH]1)C(C)C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Samatasvir

Vina score: -7.7

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

Step 1 - Target prediction for Samatasvir: SwissTargetPrediction

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

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