DrugDevCovid19

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

DB02449

ID MW HBD HBA
444789  503.634
RB NOA Rings logP
9754.96

Function

DrugBank ID:

DB02449


Description:

Not Available [DrugBank]

Targets:

Stromelysin-1 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: DB02449

Vina score: -7.9

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

Step 1 - Target prediction for DB02449: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB02449 in the SMILES input box.

Step 2 - Blind docking for DB02449: 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 DB02449 to perform blind docking.