Details of the Probe

General Information of Probe

Probe ID
LDPC0553
Probe Name
C329
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 398.511
Lipid-water partition coefficient (xlogp) 2.3036
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H30N6O2
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])(c3c(C([H])([H])N4C([H])([H])C([H])([H])OC([H])([H])C4([H])[H])c([H])nn3[H])C2([H])[H])N=N1
InChI
InChI=1S/C21H30N6O2/c1-2-3-7-21(24-25-21)8-6-19(28)27-9-4-5-17(16-27)20-18(14-22-23-20)15-26-10-12-29-13-11-26/h1,14,17H,3-13,15-16H2,(H,22,23)/t17-/m0/s1
InChIKey
KCLHRHARRLDKCE-KRWDZBQOSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

6 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Delta(24)-sterol reductase (DHCR24) LDTP06375 14.62  LDD1993 
Epoxide hydrolase 1 (EPHX1) LDTP02175 5.86  LDD1993 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.23  LDD1993 
Palmitoyl-protein thioesterase 1 (PPT1) LDTP04388 5.94  LDD1993 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 7.26  LDD1993 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 9.06  LDD1993 
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⏷ Show the Full List of 6 Enzyme
1 Immunoglobulin Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neogenin (NEO1) LDTP09907 4.96  LDD1993 
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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
 LDD1993 
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