DrugDevCovid19

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

Lumichrome

ID MW HBD HBA
5326566  242.224
RB NOA Rings logP
0631.13

Function

DrugBank ID:

DB04345


Description:

Not Available [DrugBank]

Targets:

Riboflavin biosynthesis protein RibF (Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)); Flavin reductase (NADPH) (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Lumichrome

Vina score: -7.4

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

Step 1 - Target prediction for Lumichrome: SwissTargetPrediction

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

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