Details of the Probe

General Information of Probe

Probe ID
LDPC0402
Probe Name
C162
Synonyms
Z3410168035
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 386.4
Lipid-water partition coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H26N6O3
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2R,3R)-4-ethyl-3-(1-methylimidazol-2-yl)-5-oxomorpholin-2-yl]methyl]propanamide
Canonical SMILES
CCN1C(C(OCC1=O)CNC(=O)CCC2(N=N2)CCC#C)C3=NC=CN3C
InChI
InChI=1S/C19H26N6O3/c1-4-6-8-19(22-23-19)9-7-15(26)21-12-14-17(18-20-10-11-24(18)3)25(5-2)16(27)13-28-14/h1,10-11,14,17H,5-9,12-13H2,2-3H3,(H,21,26)/t14-,17+/m1/s1
InChIKey
PCCDTEXWRYABEQ-PBHICJAKSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 15.78  LDD1842 
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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
 LDD1842 
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