DrugDevCovid19

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

Moexpril

ID MW HBD HBA
DDC3  464.324
RB NOA Rings logP
14931.18

Function

Not available

Structures

SMILES:

CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Moexpril

Vina score: -6.4

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

Step 1 - Target prediction for Moexpril: SwissTargetPrediction

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

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