Details of the Probe

General Information of Probe

Probe ID
LDPC0589
Probe Name
C368
Synonyms
Z4269278480
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 370.4
Lipid-water partition coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H26N6O2
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2R,4R)-4-methoxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]propanamide
Canonical SMILES
CC1=CC(=NC=N1)N2CC(CC2CNC(=O)CCC3(N=N3)CCC#C)OC
InChI
InChI=1S/C19H26N6O2/c1-4-5-7-19(23-24-19)8-6-18(26)20-11-15-10-16(27-3)12-25(15)17-9-14(2)21-13-22-17/h1,9,13,15-16H,5-8,10-12H2,2-3H3,(H,20,26)/t15-,16-/m1/s1
InChIKey
WCRVUYPCGGEENY-HZPDHXFCSA-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
Dihydrofolate reductase (DHFR) LDTP01769 6.36  LDD2029 
NADH-ubiquinone oxidoreductase chain 1 (MT-ND1) LDTP01982 4.92  LDD2029 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 10.85  LDD2029 
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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 10.78  LDD2029 
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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
 LDD2029 
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