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

18 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 11.63  LDD2034 
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 5.21  LDD2034 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 14.12  LDD2034 
Delta(24)-sterol reductase (DHCR24) LDTP06375 10.06  LDD2034 
Dihydrofolate reductase (DHFR) LDTP01769 12.91  LDD2034 
Epoxide hydrolase 1 (EPHX1) LDTP02175 6.63  LDD2034 
Heme oxygenase 2 (HMOX2) LDTP03540 6.50  LDD2034 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 6.36  LDD2034 
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1) LDTP01333 5.35  LDD2034 
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2) LDTP04211 8.94  LDD2034 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 5.54  LDD2034 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 7.41  LDD2034 
Macrophage migration inhibitory factor (MIF) LDTP02713 5.58  LDD2034 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 5.24  LDD2034 
Prostaglandin reductase 3 (PTGR3) LDTP15422 5.58  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 
Squalene synthase (FDFT1) LDTP03842 7.21  LDD2034 
------------------------------------------------------------------------------------
⏷ Show the Full List of 18 Enzyme
7 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 S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 5.13  LDD2034 
Mpv17-like protein 2 (MPV17L2) LDTP14952 5.39  LDD2034 
Peroxisomal membrane protein 2 (PXMP2) LDTP16069 5.39  LDD2034 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.06  LDD2034 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.62  LDD2034 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 12.30  LDD2034 
------------------------------------------------------------------------------------
⏷ Show the Full List of 7 Transporter and channel
2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Protein CutA (CUTA) LDTP01075 5.54  LDD2034 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 5.13  LDD2034 
------------------------------------------------------------------------------------

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