DrugDevCovid19

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

ZINC001627499877

ID	MW	HBD	HBA
ZINC001627499877	392.2	3	4

RB	NOA	Rings	logP
4	8	3	1.19

Function

Not available

Structures

SMILES:

Cc1cc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)n(-c2cccc(Br)c2)n1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ZINC001627499877

Vina score: -8.3

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

Step 1 - Target prediction for ZINC001627499877: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ZINC001627499877 in the SMILES input box.

Step 2 - Blind docking for ZINC001627499877: 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 ZINC001627499877 to perform blind docking.