DrugDevCovid19

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

CGP42112A

ID MW HBD HBA
123794  1052.21112
RB NOA Rings logP
392452.20

Function

Not available

Structures

SMILES:

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(=O)O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: CGP42112A

Vina score: -4.7

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

Step 1 - Target prediction for CGP42112A: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of CGP42112A in the SMILES input box.

Step 2 - Blind docking for CGP42112A: 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 CGP42112A to perform blind docking.