DrugDevCovid19

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

Indisulam

ID	MW	HBD	HBA
216468	385.8	3	4

RB	NOA	Rings	logP
4	7	3	1.76

Function

DrugBank ID:

DB06370

Description:

Not Available [DrugBank]

Targets:

E7070 is a novel sulfonamide antitumoragent that exhibits potent antitumoractivity in vitro and in vivo. This compound affects cell cycleprogression in human tumor cells [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Indisulam

Vina score: -7.8

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

Step 1 - Target prediction for Indisulam: SwissTargetPrediction

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

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