Details of the Probe

General Information of Probe

Probe ID
LDPC0347
Probe Name
C098
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 344.846
Lipid-water partition coefficient (xlogp) 3.5564
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H21ClN4O
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)C2([H])C([H])(c3c([H])c([H])nc([H])c3Cl)C2(C([H])([H])[H])C([H])([H])[H])N=N1
InChI
InChI=1S/C18H21ClN4O/c1-4-5-7-18(22-23-18)8-10-21-16(24)15-14(17(15,2)3)12-6-9-20-11-13(12)19/h1,6,9,11,14-15H,5,7-8,10H2,2-3H3,(H,21,24)/t14-,15+/m1/s1
InChIKey
PZPGUROSXAJPMC-CABCVRRESA-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
Palmitoyl-protein thioesterase ABHD10, mitochondrial (ABHD10) LDTP12628 9.00  LDD1787 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 6.54  LDD1787 
Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1L1) LDTP08728 10.13  LDD1787 
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5 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 12.47  LDD1787 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 8.00  LDD1787 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 16.22  LDD1787 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 4.92  LDD1787 
Solute carrier family 25 member 32 (SLC25A32) LDTP11813 5.86  LDD1787 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 11.47  LDD1787 
Large ribosomal subunit protein mL55 (MRPL55) LDTP15269 17.15  LDD1787 
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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
 LDD1787 
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