Details of the Probe

General Information of Probe

Probe ID
LDPC0344
Probe Name
C093
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 365.377
Lipid-water partition coefficient (xlogp) 1.8239
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H18F3N3O3S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C2(S(=O)(=O)C([H])([H])[H])C([H])([H])C2([H])C(F)(F)F)N=N1
InChI
InChI=1S/C14H18F3N3O3S/c1-3-4-6-13(19-20-13)7-5-11(21)18-9-12(24(2,22)23)8-10(12)14(15,16)17/h1,10H,4-9H2,2H3,(H,18,21)/t10-,12+/m0/s1
InChIKey
IMHYSNMIOFTKBT-CMPLNLGQSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 7.73  LDD1784 
Thioredoxin-like protein 1 (TXNL1) LDTP00758 6.50  LDD1784 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 5.82  LDD1784 
Tetraspanin-3 (TSPAN3) LDTP16813 5.90  LDD1784 
Transmembrane protein 199 (TMEM199) LDTP08881 4.92  LDD1784 
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5 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 5.28  LDD1784 
Clustered mitochondria protein homolog (CLUH) LDTP14486 5.10  LDD1784 
Cytochrome c oxidase assembly factor 3 homolog, mitochondrial (COA3) LDTP13902 9.85  LDD1784 
Neuferricin (CYB5D2) LDTP15623 5.35  LDD1784 
Tetraspanin-6 (TSPAN6) LDTP14458 4.99  LDD1784 
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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
 LDD1784 
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