Details of the Probe

General Information of Probe

Probe ID
LDPC0539
Probe Name
C312
Synonyms
Z3410163881
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 352.5
Lipid-water partition coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H24N4O3S
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
Canonical SMILES
CS(=O)(=O)N1C2CCC1CC(C2)NC(=O)CCC3(N=N3)CCC#C
InChI
InChI=1S/C16H24N4O3S/c1-3-4-8-16(18-19-16)9-7-15(21)17-12-10-13-5-6-14(11-12)20(13)24(2,22)23/h1,12-14H,4-11H2,2H3,(H,17,21)
InChIKey
UKQYEOUOPPRLSB-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
Delta(24)-sterol reductase (DHCR24) LDTP06375 6.19  LDD1979 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 8.69  LDD1979 
Lysine-specific histone demethylase 2 (KDM1B) LDTP09043 5.39  LDD1979 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Clustered mitochondria protein homolog (CLUH) LDTP14486 7.57  LDD1979 
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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
 LDD1979 
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