Details of the Probe

General Information of Probe

Probe ID
LDPC0306
Probe Name
C048
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 367.457
Lipid-water partition coefficient (xlogp) 2.64422
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H25N7O
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])(c2nnc3c([H])c([H])c(C([H])([H])[H])nn23)C([H])(C([H])([H])[H])C([H])([H])[H])N=N1
InChI
InChI=1S/C19H25N7O/c1-5-6-10-19(24-25-19)11-9-17(27)20-12-15(13(2)3)18-22-21-16-8-7-14(4)23-26(16)18/h1,7-8,13,15H,6,9-12H2,2-4H3,(H,20,27)/t15-/m0/s1
InChIKey
APXKEDYUSMWBJA-HNNXBMFYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
E3 ubiquitin-protein ligase NEDD4 (NEDD4) LDTP04114 7.31  LDD1746 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Magnesium transporter NIPA3 (NIPAL1) LDTP17362 5.50  LDD1746 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.62  LDD1746 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 7.26  LDD1746 
Clustered mitochondria protein homolog (CLUH) LDTP14486 5.24  LDD1746 
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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
 LDD1746 
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