DrugDevCovid19

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

Compound-15942730

ID	MW	HBD	HBA
15942730	607.7	7	6

RB	NOA	Rings	logP
20	13	3	1.77

Function

Not available

Structures

SMILES:

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)O)C1CCN=C(N)N1)C(=O)NC(C=O)Cc1ccccc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-15942730

Vina score: -8.1

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

Step 1 - Target prediction for Compound-15942730: 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-15942730 in the SMILES input box.

Step 2 - Blind docking for Compound-15942730: 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-15942730 to perform blind docking.