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Inhibitor IDSARSCOV2-0004
Inhibitor Name3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
FormulaC21H21N3O4S
SMILESCC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O
Inhibitor Structure
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PubChem ID 135412361
Drug Bank ID DB07275
ChemSpider ID 
Virus_Target3C-like proteinase (accession YP_009725301.1)
Virus Target ID
Host Target
Host Target Id
GO Code
Cell line
In-vivo Testin silico
Outcome potential to bind to main protease of SARS-CoV-2
Molecular Weight411.48
IC50 (in uM)
EC50 (in uM)
Kd(in nM)
H-bond Acceptor6
H-bond Donor2
No. of Rotatable Bond Count4
XLogP2.53
PSA99.07
Bio Availabilitytrue
Lead Likenesstrue
New Inhibitor (NR) / Repurposed Drug (RD)RD
Reference(s)https://chemrxiv.org/articles/Drug_Repurposing_Approach_Targeted_Against_Main_Protease_of_SARS-CoV-2_Exploiting_Neighbourhood_Behaviour_in_3D_Protein_Structural_Space_and_2D_Chemical_Space_of_Small_Molecules/12057846/1
DOI https://doi.org/10.26434/chemrxiv.12057846.v1
Curator Namesanjeevani
Curatorshukla.ankita39@gmail.com