Details of the Probe

General Information of Probe

Probe ID
LDPC0555
Probe Name
C332
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 372.473
Lipid-water partition coefficient (xlogp) 1.692
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H28N6O2
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])C([H])([H])c2nn(C([H])([H])[H])c(=O)n2C([H])([H])[H])N=N1
InChI
InChI=1S/C19H28N6O2/c1-4-5-11-19(22-23-19)12-10-17(26)20-15-9-7-6-8-14(15)13-16-21-25(3)18(27)24(16)2/h1,14-15H,5-13H2,2-3H3,(H,20,26)/t14-,15-/m0/s1
InChIKey
HNJANVCOHKUTKM-GJZGRUSLSA-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
Delta(24)-sterol reductase (DHCR24) LDTP06375 5.13  LDD1995 
------------------------------------------------------------------------------------
1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 4.96  LDD1995 
------------------------------------------------------------------------------------
1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Protein CutA (CUTA) LDTP01075 6.92  LDD1995 
------------------------------------------------------------------------------------

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
 LDD1995 
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