DrugDevCovid19

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

Tryptanthrine

ID	MW	HBD	HBA
73549	248.2	0	2

RB	NOA	Rings	logP
0	4	4	2.05

Function

Not available

Structures

SMILES:

O=C1c2ccccc2-n2c1nc1ccccc1c2=O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Tryptanthrine

Vina score: -7.4

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

Step 1 - Target prediction for Tryptanthrine: SwissTargetPrediction

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

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