Details of the Probe

General Information of Probe

Probe ID
LDPC0358
Probe Name
C111
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 320.418
Lipid-water partition coefficient (xlogp) 1.99854
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H20N4O2S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])n2c(C([H])([H])[H])c(C([H])([H])[H])sc2=O)N=N1
InChI
InChI=1S/C15H20N4O2S/c1-4-5-7-15(17-18-15)8-9-16-13(20)6-10-19-11(2)12(3)22-14(19)21/h1H,5-10H2,2-3H3,(H,16,20)
InChIKey
SNFQDZNYTRWPPE-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

7 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 6.63  LDD1798 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 5.94  LDD1798 
Glutamate--cysteine ligase catalytic subunit (GCLC) LDTP04185 5.66  LDD1798 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.21  LDD1798 
Peptidyl-prolyl cis-trans isomerase FKBP1A (FKBP1A) LDTP05029 10.41  LDD1798 
Peptidyl-prolyl cis-trans isomerase FKBP2 (FKBP2) LDTP03374 6.36  LDD1798 
Proteasome subunit beta type-4 (PSMB4) LDTP03417 6.23  LDD1798 
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⏷ Show the Full List of 7 Enzyme
5 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
B-cell receptor-associated protein 29 (BCAP29) LDTP16201 6.96  LDD1798 
Mpv17-like protein 2 (MPV17L2) LDTP14952 13.09  LDD1798 
Peroxisomal membrane protein 2 (PXMP2) LDTP16069 5.35  LDD1798 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.13  LDD1798 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 4.99  LDD1798 
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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 5.86  LDD1798 
Clustered mitochondria protein homolog (CLUH) LDTP14486 8.75  LDD1798 
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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
 LDD1798 
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