Details of the Probe

General Information of Probe

Probe ID
LDPC0357
Probe Name
C110
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 324.331
Lipid-water partition coefficient (xlogp) 3.3192
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H18F2N4O2
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C(c2noc(C([H])(F)F)c2[H])(C([H])([H])[H])C([H])([H])[H])N=N1
InChI
InChI=1S/C15H18F2N4O2/c1-4-5-7-15(20-21-15)8-6-12(22)18-14(2,3)11-9-10(13(16)17)23-19-11/h1,9,13H,5-8H2,2-3H3,(H,18,22)
InChIKey
BJAFZGLSLSFKPP-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

10 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
5'-3' exonuclease PLD3 (PLD3) LDTP08476 6.06  LDD1797 
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 8.75  LDD1797 
Delta(24)-sterol reductase (DHCR24) LDTP06375 6.54  LDD1797 
Dihydrofolate reductase (DHFR) LDTP01769 6.92  LDD1797 
Heme oxygenase 2 (HMOX2) LDTP03540 13.74  LDD1797 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 12.73  LDD1797 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 10.13  LDD1797 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 5.21  LDD1797 
Sepiapterin reductase (SPR) LDTP03730 5.78  LDD1797 
Sphingomyelin phosphodiesterase (SMPD1) LDTP02896 5.03  LDD1797 
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⏷ Show the Full List of 10 Enzyme
8 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 6.73  LDD1797 
Lysosome membrane protein 2 (SCARB2) LDTP06034 7.16  LDD1797 
Major facilitator superfamily domain-containing protein 3 (MFSD3) LDTP18153 9.45  LDD1797 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.03  LDD1797 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 5.13  LDD1797 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 6.82  LDD1797 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 7.36  LDD1797 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 13.00  LDD1797 
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⏷ Show the Full List of 8 Transporter and channel
2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 5.70  LDD1797 
Neudesin (NENF) LDTP13630 5.03  LDD1797 
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Full Information of The Labelling Profiles of This Probe

Quantification: AfBPP Probe vs Negative Probe
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
Probe:50uM; negative probe:50uM
Quantitative Method
TMT
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model
Normal
Model Name
Human normal cells (HEK-293T)
Note
Negative probe:C#CCCC1(CCC(NC)=O)N=N1
Interaction Atlas ID
 LDD1797 
Download The Altas

References

1 Large-scale chemoproteomics expedites ligand discovery and predicts ligand behavior in cells. Science. 2024 Apr 26;384(6694):eadk5864. doi: 10.1126/science.adk5864. Epub 2024 Apr 26.
Mass spectrometry data entry: PXD041587