DrugDevCovid19

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

Genz-10850

ID MW HBD HBA
447767  393.511
RB NOA Rings logP
3464.21

Function

DrugBank ID:

DB04289


Description:

Not Available [DrugBank]

Targets:

Enoyl-[acyl-carrier-protein] reductase [NADH] (Mycobacterium tuberculosis) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(c1ccc2[nH]ccc2c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Genz-10850

Vina score: -8.3

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

Step 1 - Target prediction for Genz-10850: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Genz-10850 in the SMILES input box.

Step 2 - Blind docking for Genz-10850: 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 Genz-10850 to perform blind docking.