Details of the Probe

General Information of Probe

Probe ID
LDPC0603
Probe Name
C384
Synonyms
Z3410166240
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 368.4
Lipid-water partition coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H20N6O3
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[6-[3-(methoxymethyl)-5-oxo-4H-pyrazol-1-yl]pyridin-3-yl]propanamide
Canonical SMILES
COCC1=NN(C(=O)C1)C2=NC=C(C=C2)NC(=O)CCC3(N=N3)CCC#C
InChI
InChI=1S/C18H20N6O3/c1-3-4-8-18(22-23-18)9-7-16(25)20-13-5-6-15(19-11-13)24-17(26)10-14(21-24)12-27-2/h1,5-6,11H,4,7-10,12H2,2H3,(H,20,25)
InChIKey
IRRQCVCXDXIUMD-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

7 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Cytochrome b5 type B (CYB5B) LDTP00697 5.54  LDD2043 
Dehydrogenase/reductase SDR family member 1 (DHRS1) LDTP10550 5.13  LDD2043 
Delta(24)-sterol reductase (DHCR24) LDTP06375 10.34  LDD2043 
Heme oxygenase 2 (HMOX2) LDTP03540 5.50  LDD2043 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 5.28  LDD2043 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 10.56  LDD2043 
Synaptic vesicle membrane protein VAT-1 homolog (VAT1) LDTP10887 5.35  LDD2043 
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⏷ Show the Full List of 7 Enzyme
2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuropilin-1 (NRP1) LDTP00433 5.66  LDD2043 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 4.99  LDD2043 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Cadherin-2 (CDH2) LDTP02977 5.66  LDD2043 
Neuferricin (CYB5D2) LDTP15623 5.74  LDD2043 
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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
 LDD2043 
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