DrugDevCovid19

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

Carumonam

ID MW HBD HBA
6540466  466.459
RB NOA Rings logP
13162-1.37

Function

DrugBank ID:

DB13553


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Carumonam

Vina score: -5.6

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

Step 1 - Target prediction for Carumonam: SwissTargetPrediction

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

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