Details of the Probe

General Information of Probe

Probe ID
LDPC0379
Probe Name
C137
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 336.461
Lipid-water partition coefficient (xlogp) 2.54387
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H24N4O2S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C23C([H])([H])C([H])([H])C([H])([H])S(=O)(=N[H])C3([H])[H])N=N1
InChI
InChI=1S/C16H24N4O2S/c1-2-3-9-16(18-19-16)10-6-14(21)20-11-4-7-15(20)8-5-12-23(17,22)13-15/h1,17H,3-13H2/t15-,23-/m1/s1
InChIKey
JYDSUSFVXYNAFF-IQMFZBJNSA-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
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 10.63  LDD1819 
Dihydrofolate reductase (DHFR) LDTP01769 5.46  LDD1819 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 5.98  LDD1819 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Major facilitator superfamily domain-containing protein 3 (MFSD3) LDTP18153 4.96  LDD1819 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.90  LDD1819 
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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
 LDD1819 
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