Details of the Probe

General Information of Probe

Probe ID
LDPC0549
Probe Name
C323
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 312.32
Lipid-water partition coefficient (xlogp) 1.3575
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H18F2N4O2
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C2(C(=O)N([H])[H])C([H])([H])C([H])(C([H])(F)F)C2([H])[H])N=N1
InChI
InChI=1S/C14H18F2N4O2/c1-2-3-5-14(19-20-14)6-4-10(21)18-13(12(17)22)7-9(8-13)11(15)16/h1,9,11H,3-8H2,(H2,17,22)(H,18,21)/t9-,13+
InChIKey
MGYOGVJYMBLPJA-SWZMTVOYSA-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
Delta(24)-sterol reductase (DHCR24) LDTP06375 6.77  LDD1989 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 16.00  LDD1989 
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 6.32  LDD1989 
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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
 LDD1989 
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