DrugDevCovid19

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

Compound-446837 (JE-2147)

ID	MW	HBD	HBA
446837	575.7	4	5

RB	NOA	Rings	logP
14	8	4	4.49

Function

DrugBank ID:

DB02668

Description:

Not Available [DrugBank]

Targets:

Gag-Pol polyprotein (HIV-1) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-446837 (JE-2147)

Vina score: -7.7

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

Step 1 - Target prediction for Compound-446837 (JE-2147): SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compound-446837 (JE-2147) in the SMILES input box.

Step 2 - Blind docking for Compound-446837 (JE-2147): 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 Compound-446837 (JE-2147) to perform blind docking.