Details of the Probe

General Information of Probe

Probe ID
LDPC0631
Probe Name
C416
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 331.372
Lipid-water partition coefficient (xlogp) 1.973
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H21N3O4
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)c2c(C3(O[H])C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])oc([H])c2[H])N=N1
InChI
InChI=1S/C17H21N3O4/c1-2-3-5-17(19-20-17)6-9-18-15(21)13-4-10-24-14(13)16(22)7-11-23-12-8-16/h1,4,10,22H,3,5-9,11-12H2,(H,18,21)
InChIKey
AGWQNMQCZWUTCI-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

10 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 5.50  LDD2071 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 5.86  LDD2071 
Lanosterol 14-alpha demethylase (CYP51A1) LDTP06648 5.06  LDD2071 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 9.00  LDD2071 
Methionine aminopeptidase 2 (METAP2) LDTP04375 5.74  LDD2071 
Phosphoribosylformylglycinamidine synthase (PFAS) LDTP00527 5.28  LDD2071 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 8.88  LDD2071 
Puromycin-sensitive aminopeptidase (NPEPPS) LDTP04712 6.36  LDD2071 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 18.38  LDD2071 
Saccharopine dehydrogenase-like oxidoreductase (SCCPDH) LDTP15484 5.66  LDD2071 
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⏷ Show the Full List of 10 Enzyme
10 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 12.21  LDD2071 
MFS-type transporter SLC18B1 (SLC18B1) LDTP07462 7.73  LDD2071 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.46  LDD2071 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 16.22  LDD2071 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 16.11  LDD2071 
Monocarboxylate transporter 1 (SLC16A1) LDTP04592 5.35  LDD2071 
Mpv17-like protein 2 (MPV17L2) LDTP14952 7.01  LDD2071 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 8.11  LDD2071 
Transmembrane protein 199 (TMEM199) LDTP08881 10.56  LDD2071 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 12.30  LDD2071 
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⏷ Show the Full List of 10 Transporter and channel
5 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Ankyrin repeat and LEM domain-containing protein 2 (ANKLE2) LDTP08364 5.54  LDD2071 
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 5.62  LDD2071 
Endoplasmic reticulum-Golgi intermediate compartment protein 3 (ERGIC3) LDTP13828 6.63  LDD2071 
Protein unc-119 homolog B (UNC119B) LDTP00105 16.68  LDD2071 
Synaptic vesicle glycoprotein 2A (SV2A) LDTP07934 5.35  LDD2071 
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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
 LDD2071 
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