Details of the Probe

General Information of Probe

Probe ID
LDPC0632
Probe Name
C417
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 339.355
Lipid-water partition coefficient (xlogp) 0.7716
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H17N5O3
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])n2c(=O)c3c([H])c([H])c([H])c([H])c3c(=O)n2[H])N=N1
InChI
InChI=1S/C17H17N5O3/c1-2-3-8-17(20-21-17)9-10-18-14(23)11-22-16(25)13-7-5-4-6-12(13)15(24)19-22/h1,4-7H,3,8-11H2,(H,18,23)(H,19,24)
InChIKey
DCVUUTXUYQBPFU-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
Adenosine kinase (ADK) LDTP04689 27.86  LDD2072 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 15.78  LDD2072 
Poly [ADP-ribose] polymerase 1 (PARP1) LDTP02375 8.63  LDD2072 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 6.82  LDD2072 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 13.64  LDD2072 
Nuclear pore complex protein Nup214 (NUP214) LDTP03777 14.42  LDD2072 
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4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Clustered mitochondria protein homolog (CLUH) LDTP14486 13.83  LDD2072 
GATOR2 complex protein MIOS (MIOS) LDTP12775 10.63  LDD2072 
NudC domain-containing protein 1 (NUDCD1) LDTP10781 7.11  LDD2072 
TBC1 domain family member 9B (TBC1D9B) LDTP15057 13.93  LDD2072 
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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
 LDD2072 
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