Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0199
Competitor Name
BPK-21
Synonyms
BPK-21; 2305052-77-9; N-[(2,3-dichlorophenyl)methyl]-N-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enamide; SCHEMBL20857053; LTDXUNCJQPHZOF-UHFFFAOYSA-N; EX-A8254; AKOS040757535; MS-28589; CID 138506247; HY-141549; CS-0181179; G18258
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 466.3
Lipid-water partition coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H16Cl2F3NO2
IUPAC Name
N-[(2,3-dichlorophenyl)methyl]-N-[4-phenoxy-3-(trifluoromethyl)phenyl]prop-2-enamide
Canonical SMILES
C=CC(=O)N(CC1=C(C(=CC=C1)Cl)Cl)C2=CC(=C(C=C2)OC3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C23H16Cl2F3NO2/c1-2-21(30)29(14-15-7-6-10-19(24)22(15)25)16-11-12-20(18(13-16)23(26,27)28)31-17-8-4-3-5-9-17/h2-13H,1,14H2
InChIKey
LTDXUNCJQPHZOF-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 normal cell lysate (T cell) [1]

Target(s) List of this Competitor

14 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
ADP-dependent glucokinase (ADPGK) LDTP11127 9.67  LDD0517 
Carnitine O-palmitoyltransferase 1, liver isoform (CPT1A) LDTP04358 10.59  LDD0517 
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (PDE3B) LDTP05845 4.67  LDD0517 
Cytochrome b5 type B (CYB5B) LDTP00697 7.49  LDD0530 
Dihydroxyacetone phosphate acyltransferase (GNPAT) LDTP00577 7.00  LDD0517 
Dolichyl-diphosphooligosaccharide--protein glycosyltransferase subunit STT3A (STT3A) LDTP04120 20.00  LDD0530 
General transcription and DNA repair factor IIH helicase subunit XPB (ERCC3) LDTP03000 7.97  LDD0517 
Glutathione S-transferase 3, mitochondrial (MGST3) LDTP00464 7.29  LDD0530 
GTPase IMAP family member 2 (GIMAP2) LDTP13219 20.00  LDD0517 
Heme oxygenase 2 (HMOX2) LDTP03540 10.89  LDD0517 
Inactive hydroxysteroid dehydrogenase-like protein 1 (HSDL1) LDTP06787 9.02  LDD0517 
Platelet-activating factor acetylhydrolase 2, cytoplasmic (PAFAH2) LDTP10874 8.27  LDD0517 
Prostaglandin E synthase 2 (PTGES2) LDTP12040 15.24  LDD0517 
Very long chain fatty acid elongase 5 (ELOVL5) LDTP12841 7.08  LDD0530 
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⏷ Show the Full List of 14 Enzyme
10 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Fatty acid-binding protein 5 (FABP5) LDTP05292 20.00  LDD0530 
Mitochondrial carrier homolog 1 (MTCH1) LDTP12909 7.78  LDD0530 
Mitochondrial carrier homolog 2 (MTCH2) LDTP14235 12.82  LDD0530 
NPC intracellular cholesterol transporter 1 (NPC1) LDTP00541 6.18  LDD0517 
Phospholipid scramblase 3 (PLSCR3) LDTP12548 4.24  LDD0517 
Probable mitochondrial glutathione transporter SLC25A40 (SLC25A40) LDTP18053 20.00  LDD0530 
Protein cereblon (CRBN) LDTP10826 9.60  LDD0530 
Stimulator of interferon genes protein (STING1) LDTP08344 4.30  LDD0517 
Thioredoxin-interacting protein (TXNIP) LDTP11873 14.44  LDD0517 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 5.31  LDD0517 
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⏷ Show the Full List of 10 Transporter and channel
1 Immunoglobulin Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Tapasin (TAPBP) LDTP00671 6.45  LDD0530 
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2 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Receptor expression-enhancing protein 5 (REEP5) LDTP05257 20.00  LDD0517 
Reticulon-4 (RTN4) LDTP12412 9.76  LDD0517 
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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 BPK-21
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  LDD0517  Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 100 uM
Quantitative Method Isotope tag
Competitor Name BPK-21
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  LDD0530  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.