Details of the Probe

General Information of Probe

Probe ID
LDPC0378
Probe Name
C136
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 337.405
Lipid-water partition coefficient (xlogp) 0.2968
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C14H19N5O3S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])c2c([H])c(S(=O)(=O)N([H])[H])c([H])n2C([H])([H])[H])N=N1
InChI
InChI=1S/C14H19N5O3S/c1-3-4-5-14(17-18-14)6-7-16-13(20)9-11-8-12(10-19(11)2)23(15,21)22/h1,8,10H,4-7,9H2,2H3,(H,16,20)(H2,15,21,22)
InChIKey
JAGLHARDBJHTII-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
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 5.86  LDD1818 
Delta(24)-sterol reductase (DHCR24) LDTP06375 5.78  LDD1818 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 9.25  LDD1818 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Reduced folate transporter (SLC19A1) LDTP03952 5.06  LDD1818 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 13.45  LDD1818 
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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
 LDD1818 
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