Details of the Probe

General Information of Probe

Probe ID
LDPC0332
Probe Name
C079
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 292.383
Lipid-water partition coefficient (xlogp) 1.1774
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H24N4O2
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)C2([H])OC([H])(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])N=N1
InChI
InChI=1S/C15H24N4O2/c1-4-5-8-15(17-18-15)9-10-16-14(20)13-7-6-12(21-13)11-19(2)3/h1,12-13H,5-11H2,2-3H3,(H,16,20)/t12-,13+/m0/s1
InChIKey
YGDDHWUEWXSOOR-QWHCGFSZSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

5 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Bis(monoacylglycero)phosphate synthase CLN5 (CLN5) LDTP01241 5.28  LDD1772 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.17  LDD1772 
N-acetylglucosamine-6-sulfatase (GNS) LDTP02799 9.85  LDD1772 
Putative phospholipase B-like 2 (PLBD2) LDTP09256 5.24  LDD1772 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 5.70  LDD1772 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Seizure 6-like protein 2 (SEZ6L2) LDTP07703 6.77  LDD1772 
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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
 LDD1772 
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