Details of the Probe

General Information of Probe

Probe ID
LDPC0315
Probe Name
C058
Synonyms
Z4225971868
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 344.33
Lipid-water partition coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H19F3N4O2
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide
Canonical SMILES
C#CCCC1(N=N1)CCNC(=O)CC2(CCC(=O)NC2)C(F)(F)F
InChI
InChI=1S/C15H19F3N4O2/c1-2-3-5-14(21-22-14)7-8-19-12(24)9-13(15(16,17)18)6-4-11(23)20-10-13/h1H,3-10H2,(H,19,24)(H,20,23)
InChIKey
PQWCIQBKXZOPSJ-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

14 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Delta(24)-sterol reductase (DHCR24) LDTP06375 6.23  LDD1755 
Delta(24)-sterol reductase (DHCR24) LDTP06375 6.23  LDD1755 
Dihydrofolate reductase (DHFR) LDTP01769 9.58  LDD1755 
Dihydrofolate reductase (DHFR) LDTP01769 9.58  LDD1755 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 6.15  LDD1755 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 6.15  LDD1755 
Phospholipase A2 group XV (PLA2G15) LDTP09088 7.73  LDD1755 
Phospholipase A2 group XV (PLA2G15) LDTP09088 7.73  LDD1755 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 5.90  LDD1755 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 5.90  LDD1755 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 4.99  LDD1755 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 4.99  LDD1755 
TLC domain-containing protein 1 (TLCD1) LDTP10182 8.75  LDD1755 
TLC domain-containing protein 1 (TLCD1) LDTP10182 8.75  LDD1755 
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⏷ Show the Full List of 14 Enzyme
4 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Reduced folate transporter (SLC19A1) LDTP03952 5.43  LDD1755 
Reduced folate transporter (SLC19A1) LDTP03952 5.43  LDD1755 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 4.92  LDD1755 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 4.92  LDD1755 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 5.06  LDD1755 
Neuferricin (CYB5D2) LDTP15623 5.06  LDD1755 
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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
 LDD1755 
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