DrugDevCovid19

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

Narlaprevir

ID MW HBD HBA
11857239  708.047
RB NOA Rings logP
201245.44

Function

Not available

Structures

SMILES:

CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Narlaprevir

Vina score: -6.8

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

Step 1 - Target prediction for Narlaprevir: SwissTargetPrediction

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

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