Details of the Probe

General Information of Probe

Probe ID
LDPC0594
Probe Name
C374
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.384
Lipid-water partition coefficient (xlogp) 2.23618
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H19N5O
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])c3nc(C#N)c([H])c([H])c3C([H])([H])C2([H])[H])N=N1
InChI
InChI=1S/C18H19N5O/c1-2-3-9-18(21-22-18)10-6-17(24)23-11-7-14-4-5-15(13-19)20-16(14)8-12-23/h1,4-5H,3,6-12H2
InChIKey
DKATZLRZNYTQOX-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

36 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 11.63  LDD2034 
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 11.63  LDD2034 
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 5.21  LDD2034 
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 5.21  LDD2034 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 14.12  LDD2034 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 14.12  LDD2034 
Delta(24)-sterol reductase (DHCR24) LDTP06375 10.06  LDD2034 
Delta(24)-sterol reductase (DHCR24) LDTP06375 10.06  LDD2034 
Dihydrofolate reductase (DHFR) LDTP01769 12.91  LDD2034 
Dihydrofolate reductase (DHFR) LDTP01769 12.91  LDD2034 
Epoxide hydrolase 1 (EPHX1) LDTP02175 6.63  LDD2034 
Epoxide hydrolase 1 (EPHX1) LDTP02175 6.63  LDD2034 
Heme oxygenase 2 (HMOX2) LDTP03540 6.50  LDD2034 
Heme oxygenase 2 (HMOX2) LDTP03540 6.50  LDD2034 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 6.36  LDD2034 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 6.36  LDD2034 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 5.35  LDD2034 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 5.35  LDD2034 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 8.94  LDD2034 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 8.94  LDD2034 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 5.54  LDD2034 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 5.54  LDD2034 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 7.41  LDD2034 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 7.41  LDD2034 
Macrophage migration inhibitory factor (MIF) LDTP02713 5.58  LDD2034 
Macrophage migration inhibitory factor (MIF) LDTP02713 5.58  LDD2034 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 5.24  LDD2034 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 5.24  LDD2034 
Prostaglandin reductase 3 (PTGR3) LDTP15422 5.58  LDD2034 
Prostaglandin reductase 3 (PTGR3) LDTP15422 5.58  LDD2034 
Putative phospholipase B-like 2 (PLBD2) LDTP09256 5.13  LDD2034 
Putative phospholipase B-like 2 (PLBD2) LDTP09256 5.13  LDD2034 
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (PDE6D) LDTP00907 6.41  LDD2034 
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (PDE6D) LDTP00907 6.41  LDD2034 
Squalene synthase (FDFT1) LDTP03842 7.21  LDD2034 
Squalene synthase (FDFT1) LDTP03842 7.21  LDD2034 
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⏷ Show the Full List of 36 Enzyme
14 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.36  LDD2034 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.36  LDD2034 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 5.13  LDD2034 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 5.13  LDD2034 
Mpv17-like protein 2 (MPV17L2) LDTP14952 5.39  LDD2034 
Mpv17-like protein 2 (MPV17L2) LDTP14952 5.39  LDD2034 
Peroxisomal membrane protein 2 (PXMP2) LDTP16069 5.39  LDD2034 
Peroxisomal membrane protein 2 (PXMP2) LDTP16069 5.39  LDD2034 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.06  LDD2034 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.06  LDD2034 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.62  LDD2034 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.62  LDD2034 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 12.30  LDD2034 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 12.30  LDD2034 
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⏷ Show the Full List of 14 Transporter and channel
4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Protein CutA (CUTA) LDTP01075 5.54  LDD2034 
Protein CutA (CUTA) LDTP01075 5.54  LDD2034 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 5.13  LDD2034 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 5.13  LDD2034 
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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
 LDD2034 
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