Details of the Probe

General Information of Probe

Probe ID
LDPC0419
Probe Name
C180
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 324.406
Lipid-water partition coefficient (xlogp) 0.6826
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H20N4O3S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C2([H])N([H])S(=O)(=O)C3(C([H])([H])C3([H])[H])C2([H])[H])N=N1
InChI
InChI=1S/C14H20N4O3S/c1-2-3-5-14(17-18-14)6-4-12(19)15-10-11-9-13(7-8-13)22(20,21)16-11/h1,11,16H,3-10H2,(H,15,19)/t11-/m0/s1
InChIKey
PAXACHREGOOXSX-NSHDSACASA-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
Alpha-aminoadipic semialdehyde dehydrogenase (ALDH7A1) LDTP04253 7.36  LDD1859 
Delta(24)-sterol reductase (DHCR24) LDTP06375 7.94  LDD1859 
Histone-lysine N-methyltransferase 2A (KMT2A) LDTP05396 6.41  LDD1859 
Lipid droplet-associated hydrolase (LDAH) LDTP16007 34.78  LDD1859 
Lysine-specific histone demethylase 2 (KDM1B) LDTP09043 8.11  LDD1859 
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM) LDTP02565 10.93  LDD1859 
NADH-ubiquinone oxidoreductase chain 1 (MT-ND1) LDTP01982 4.99  LDD1859 
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⏷ Show the Full List of 7 Enzyme
3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Metaxin-1 (MTX1) LDTP05900 5.10  LDD1859 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.41  LDD1859 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 15.03  LDD1859 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 6.87  LDD1859 
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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
 LDD1859 
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