Details of the Probe

General Information of Probe

Probe ID
LDPC0642
Probe Name
C427
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 313.361
Lipid-water partition coefficient (xlogp) 1.0991
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H19N5O2
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C2([H])C([H])([H])c3c(nn([H])c(=O)c3[H])C([H])([H])C2([H])[H])N=N1
InChI
InChI=1S/C16H19N5O2/c1-2-3-7-16(20-21-16)8-6-14(22)17-12-4-5-13-11(9-12)10-15(23)19-18-13/h1,10,12H,3-9H2,(H,17,22)(H,19,23)/t12-/m0/s1
InChIKey
UZVFGXJZTPDCRO-LBPRGKRZSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 11.16  LDD2082 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 7.52  LDD2082 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 6.15  LDD2082 
Mpv17-like protein 2 (MPV17L2) LDTP14952 16.22  LDD2082 
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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
 LDD2082 
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