Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0205
Competitor Name
EV-98
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 404.4
Lipid-water partition coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H20N2O5
IUPAC Name
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-prop-2-enoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
Canonical SMILES
COC(=O)C1CC2=C(C(N1C(=O)C=C)C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25
InChI
InChI=1S/C23H20N2O5/c1-3-20(26)25-17(23(27)28-2)11-15-14-6-4-5-7-16(14)24-21(15)22(25)13-8-9-18-19(10-13)30-12-29-18/h3-10,17,22,24H,1,11-12H2,2H3/t17-,22-/m0/s1
InChIKey
BZODWEHRZJOVCH-JTSKRJEESA-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 normal cell lysate (T cell) [1]

Target(s) List of this Competitor

7 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Dihydroxyacetone phosphate acyltransferase (GNPAT) LDTP00577 4.86  LDD0519 
E3 ubiquitin-protein ligase RNF213 (RNF213) LDTP07283 4.78  LDD0519 
Glutathione S-transferase omega-1 (GSTO1) LDTP05128 9.93  LDD0519 
GTPase IMAP family member 2 (GIMAP2) LDTP13219 9.21  LDD0519 
Heme oxygenase 2 (HMOX2) LDTP03540 8.57  LDD0519 
Myotubularin-related protein 12 (MTMR12) LDTP11617 20.00  LDD0519 
Prostaglandin E synthase 2 (PTGES2) LDTP12040 20.00  LDD0518 
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⏷ Show the Full List of 7 Enzyme
1 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Nuclear envelope pore membrane protein POM 121 (POM121) LDTP10378 4.26  LDD0519 
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1 Transcription factor Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Zinc finger MYM-type protein 1 (ZMYM1) LDTP19380 8.93  LDD0518 
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2 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Calcineurin B homologous protein 3 (TESC) LDTP10140 7.81  LDD0519 
Engulfment and cell motility protein 1 (ELMO1) LDTP09794 7.32  LDD0519 
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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 TMT
Competitor Name EV-98
Competitor Concentration 5 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cell lysate (T cell)
Interaction Atlas ID  LDD0518  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 100 uM
Quantitative Method TMT
Competitor Name EV-98
Competitor Concentration 20 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model Normal
Model Name Human normal cell lysate (T cell)
Interaction Atlas ID  LDD0519  Download The Altas

References

1 An Activity-Guided Map of Electrophile-Cysteine Interactions in Primary Human T Cells. Cell. 2020 Aug 20;182(4):1009-1026.e29. doi: 10.1016/j.cell.2020.07.001. Epub 2020 Jul 29.