DrugDevCovid19

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

Compound-23727975

ID MW HBD HBA
23727975  714.957
RB NOA Rings logP
241433.42

Function

Not available

Structures

SMILES:

Cc1cc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](S)CC(=O)OCc2ccccc2)C(C)C)no1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound-23727975

Vina score: -8.2

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

Step 1 - Target prediction for Compound-23727975: 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-23727975 in the SMILES input box.

Step 2 - Blind docking for Compound-23727975: 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-23727975 to perform blind docking.