Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0171
Competitor Name
Structure21
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 440.525
Lipid-water partition coefficient (xlogp) 1.86838
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C22H24N4O4S
Canonical SMILES
N#Cc1cccnc1S(=O)(=O)C1CCCN(C(=O)c2cccc(N3CCOCC3)c2)C1
InChI
InChI=1S/C22H24N4O4S/c23-15-18-5-2-8-24-21(18)31(28,29)20-7-3-9-26(16-20)22(27)17-4-1-6-19(14-17)25-10-12-30-13-11-25/h1-2,4-6,8,14,20H,3,7,9-13,16H2
InChIKey
ZZSWZCLTSJBEMW-UHFFFAOYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

ABPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
IA-alkyne
 Probe Info  		100 uM Human burkitt lymphoma cells (Ramos) [1]

Target(s) List of this Competitor

4 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Adenosine deaminase (ADA) LDTP01803 15.32  LDD0434 
Alanyl-tRNA editing protein Aarsd1 (AARSD1) LDTP11198 4.01  LDD0434 
DNA fragmentation factor subunit beta (DFFB) LDTP01394 4.27  LDD0434 
Serine/threonine-protein phosphatase CPPED1 (CPPED1) LDTP11107 14.78  LDD0434 
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Full Information of The Labelling Profiles of This Competitor

IA-alkyne
 Probe Info 
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 100 uM
Quantitative Method Isotope tag
Experimemt Name ISO-TOP ABPP
Competitor Name Structure21
Competitor Concentration 50 uM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Lymph node
Disease Model Burkitt lymphoma [ICD-11:2A85]
Model Name Human burkitt lymphoma cells (Ramos)
Interaction Atlas ID  LDD0434  Download The Altas

References

1 2-Sulfonylpyridines as Tunable, Cysteine-Reactive Electrophiles. J Am Chem Soc. 2020 May 13;142(19):8972-8979. doi: 10.1021/jacs.0c02721. Epub 2020 Apr 29.