Details of the Probe

General Information of Probe

Probe ID
LDPC0487
Probe Name
C254
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 323.418
Lipid-water partition coefficient (xlogp) 1.3777
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H21N3O3S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C3(C2([H])[H])C([H])([H])C([H])(S(=O)(=O)C([H])([H])[H])C3([H])[H])N=N1
InChI
InChI=1S/C15H21N3O3S/c1-3-4-6-15(16-17-15)7-5-13(19)18-10-14(11-18)8-12(9-14)22(2,20)21/h1,12H,4-11H2,2H3
InChIKey
BZZYLLCFCPJPCC-UHFFFAOYSA-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
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 29.04  LDD1927 
Lysine-specific histone demethylase 2 (KDM1B) LDTP09043 9.38  LDD1927 
Prostaglandin reductase 3 (PTGR3) LDTP15422 42.52  LDD1927 
------------------------------------------------------------------------------------
1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 6.59  LDD1927 
------------------------------------------------------------------------------------

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
 LDD1927 
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