Details of the Probe

General Information of Probe

Probe ID
LDPC0309
Probe Name
C051
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 353.344
Lipid-water partition coefficient (xlogp) 3.9666
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H18F3N3O2
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])c2c([H])c([H])c([H])c(C([H])(O[H])C([H])([H])C(F)(F)F)c2[H])N=N1
InChI
InChI=1S/C17H18F3N3O2/c1-2-3-8-16(22-23-16)9-7-15(25)21-13-6-4-5-12(10-13)14(24)11-17(18,19)20/h1,4-6,10,14,24H,3,7-9,11H2,(H,21,25)/t14-/m1/s1
InChIKey
ABWGGCPZUBHOCJ-CQSZACIVSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

11 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Cytochrome b-c1 complex subunit 9 (UQCR10) LDTP13189 5.31  LDD1749 
Cytochrome b5 type B (CYB5B) LDTP00697 5.74  LDD1749 
Glycerol-3-phosphate acyltransferase 1, mitochondrial (GPAM) LDTP12253 5.24  LDD1749 
Heme oxygenase 2 (HMOX2) LDTP03540 5.74  LDD1749 
Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HADH) LDTP06645 5.10  LDD1749 
Lysophosphatidic acid phosphatase type 6 (ACP6) LDTP12363 11.24  LDD1749 
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 15.45  LDD1749 
NADH dehydrogenase 1 beta subcomplex subunit 3 (NDUFB3) LDTP00832 5.94  LDD1749 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 5.74  LDD1749 
Ribosomal protein S6 kinase alpha-1 (RPS6KA1) LDTP06384 5.28  LDD1749 
Very-long-chain enoyl-CoA reductase (TECR) LDTP12867 5.03  LDD1749 
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⏷ Show the Full List of 11 Enzyme
10 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Cytochrome c oxidase subunit 7A2, mitochondrial (COX7A2) LDTP02724 11.88  LDD1749 
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 10.78  LDD1749 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 9.99  LDD1749 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 13.64  LDD1749 
Mitochondrial import inner membrane translocase subunit Tim22 (TIMM22) LDTP14099 5.13  LDD1749 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 4.96  LDD1749 
Solute carrier family 25 member 32 (SLC25A32) LDTP11813 5.17  LDD1749 
Translocon-associated protein subunit alpha (SSR1) LDTP04033 6.15  LDD1749 
Transmembrane protein 199 (TMEM199) LDTP08881 8.63  LDD1749 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 5.24  LDD1749 
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⏷ Show the Full List of 10 Transporter and channel
8 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Apolipoprotein L2 (APOL2) LDTP11076 10.06  LDD1749 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 9.19  LDD1749 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 11.08  LDD1749 
Mitochondrial import receptor subunit TOM5 homolog (TOMM5) LDTP15420 5.28  LDD1749 
Nucleobindin-2 (NUCB2) LDTP05160 6.23  LDD1749 
Reticulon-4 (RTN4) LDTP12412 6.96  LDD1749 
Ubiquinol-cytochrome c reductase complex assembly factor 5 (UQCC5) LDTP15634 5.82  LDD1749 
Ubiquinol-cytochrome c reductase complex assembly factor 6 (UQCC6) LDTP15067 6.06  LDD1749 
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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
 LDD1749 
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