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

8 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 5.31  LDD1852 
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 5.31  LDD1852 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 5.39  LDD1852 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 5.39  LDD1852 
Cytochrome b5 type B (CYB5B) LDTP00697 17.75  LDD1852 
Cytochrome b5 type B (CYB5B) LDTP00697 17.75  LDD1852 
Heme oxygenase 2 (HMOX2) LDTP03540 6.87  LDD1852 
Heme oxygenase 2 (HMOX2) LDTP03540 6.87  LDD1852 
------------------------------------------------------------------------------------
⏷ Show the Full List of 8 Enzyme
6 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 
ER membrane protein complex subunit 5 (MMGT1) LDTP08878 6.06  LDD1852 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 5.90  LDD1852 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 5.90  LDD1852 
Translocon-associated protein subunit alpha (SSR1) LDTP04033 5.94  LDD1852 
Translocon-associated protein subunit alpha (SSR1) LDTP04033 5.94  LDD1852 
------------------------------------------------------------------------------------
⏷ Show the Full List of 6 Transporter and channel
16 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 
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 
Endoplasmic reticulum-Golgi intermediate compartment protein 3 (ERGIC3) LDTP13828 5.35  LDD1852 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 4.92  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 TOM22 homolog (TOMM22) LDTP12565 9.71  LDD1852 
Mitochondrial import receptor subunit TOM5 homolog (TOMM5) LDTP15420 8.17  LDD1852 
Mitochondrial import receptor subunit TOM5 homolog (TOMM5) LDTP15420 8.17  LDD1852 
Negative elongation factor C/D (NELFCD) LDTP08594 4.96  LDD1852 
Negative elongation factor C/D (NELFCD) LDTP08594 4.96  LDD1852 
Optic atrophy 3 protein (OPA3) LDTP16006 5.54  LDD1852 
Optic atrophy 3 protein (OPA3) LDTP16006 5.54  LDD1852 
Reticulon-3 (RTN3) LDTP01522 7.26  LDD1852 
Reticulon-3 (RTN3) LDTP01522 7.26  LDD1852 
------------------------------------------------------------------------------------
⏷ Show the Full List of 16 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