Details of the Probe

General Information of Probe

Probe ID
LDPC0412
Probe Name
C172
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 331.366
Lipid-water partition coefficient (xlogp) 3.6827
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H19F2N3O
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C2([H])C([H])([H])C([H])(c3c([H])c(F)c([H])c(F)c3[H])C2([H])[H])N=N1
InChI
InChI=1S/C18H19F2N3O/c1-2-3-5-18(22-23-18)6-4-17(24)21-16-9-13(10-16)12-7-14(19)11-15(20)8-12/h1,7-8,11,13,16H,3-6,9-10H2,(H,21,24)/t13-,16-
InChIKey
GXMOCFUKQMJIGW-SAZUREKKSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

4 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 5.31  LDD1852 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 5.39  LDD1852 
Cytochrome b5 type B (CYB5B) LDTP00697 17.75  LDD1852 
Heme oxygenase 2 (HMOX2) LDTP03540 6.87  LDD1852 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER membrane protein complex subunit 5 (MMGT1) LDTP08878 6.06  LDD1852 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 5.90  LDD1852 
Translocon-associated protein subunit alpha (SSR1) LDTP04033 5.94  LDD1852 
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8 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Cytochrome c oxidase assembly factor 3 homolog, mitochondrial (COA3) LDTP13902 9.13  LDD1852 
Endoplasmic reticulum-Golgi intermediate compartment protein 3 (ERGIC3) LDTP13828 5.35  LDD1852 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 4.92  LDD1852 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 9.71  LDD1852 
Mitochondrial import receptor subunit TOM5 homolog (TOMM5) LDTP15420 8.17  LDD1852 
Negative elongation factor C/D (NELFCD) LDTP08594 4.96  LDD1852 
Optic atrophy 3 protein (OPA3) LDTP16006 5.54  LDD1852 
Reticulon-3 (RTN3) LDTP01522 7.26  LDD1852 
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⏷ Show the Full List of 8 Other

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
 LDD1852 
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