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

2 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
E3 ubiquitin-protein ligase NEDD4 (NEDD4) LDTP04114 7.31  LDD1746 
E3 ubiquitin-protein ligase NEDD4 (NEDD4) LDTP04114 7.31  LDD1746 
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4 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Magnesium transporter NIPA3 (NIPAL1) LDTP17362 5.50  LDD1746 
Magnesium transporter NIPA3 (NIPAL1) LDTP17362 5.50  LDD1746 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.62  LDD1746 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.62  LDD1746 
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4 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 
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 7.26  LDD1746 
Clustered mitochondria protein homolog (CLUH) LDTP14486 5.24  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