Details of the Probe

General Information of Probe

Probe ID
LDPC0298
Probe Name
C038
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 302.382
Lipid-water partition coefficient (xlogp) 2.3638
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H22N6O
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])(c2nc([H])n([H])n2)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N=N1
InChI
InChI=1S/C15H22N6O/c1-4-5-7-15(20-21-15)8-6-13(22)18-12(9-11(2)3)14-16-10-17-19-14/h1,10-12H,5-9H2,2-3H3,(H,18,22)(H,16,17,19)/t12-/m0/s1
InChIKey
JPZPAKXXXZETNO-LBPRGKRZSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Heme oxygenase 1 (HMOX1) LDTP02359 10.56  LDD1738 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.59  LDD1738 
Prostaglandin reductase 2 (PTGR2) LDTP08979 5.17  LDD1738 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Cytochrome c oxidase subunit 7A2, mitochondrial (COX7A2) LDTP02724 5.13  LDD1738 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.68  LDD1738 
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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 7.57  LDD1738 
Neudesin (NENF) LDTP13630 14.62  LDD1738 
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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
 LDD1738 
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