Details of the Probe

General Information of Probe

Probe ID
LDPC0286
Probe Name
C018
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 372.425
Lipid-water partition coefficient (xlogp) 3.3914
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H17FN4O2S
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(F)c([H])c2C([H])([H])n2c([H])c([H])sc2=O)N=N1
InChI
InChI=1S/C18H17FN4O2S/c1-2-3-7-18(21-22-18)8-6-16(24)20-15-5-4-14(19)11-13(15)12-23-9-10-26-17(23)25/h1,4-5,9-11H,3,6-8,12H2,(H,20,24)
InChIKey
JDWRKBFPFANFOO-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

17 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP) LDTP06618 5.28  LDD1726 
Bis(monoacylglycero)phosphate synthase CLN5 (CLN5) LDTP01241 5.58  LDD1726 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 5.35  LDD1726 
Delta(24)-sterol reductase (DHCR24) LDTP06375 8.34  LDD1726 
Dihydrofolate reductase (DHFR) LDTP01769 5.50  LDD1726 
Exonuclease 1 (EXO1) LDTP13751 6.23  LDD1726 
FAD-dependent oxidoreductase domain-containing protein 1 (FOXRED1) LDTP10188 7.78  LDD1726 
Ferrochelatase, mitochondrial (FECH) LDTP03198 5.78  LDD1726 
Heme oxygenase 1 (HMOX1) LDTP02359 5.62  LDD1726 
Heme oxygenase 2 (HMOX2) LDTP03540 9.32  LDD1726 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 5.86  LDD1726 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 12.82  LDD1726 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 5.28  LDD1726 
Probable serine carboxypeptidase CPVL (CPVL) LDTP15988 11.55  LDD1726 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 10.85  LDD1726 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 5.86  LDD1726 
Transcription intermediary factor 1-alpha (TRIM24) LDTP00559 5.03  LDD1726 
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⏷ Show the Full List of 17 Enzyme
8 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ATP synthase subunit g, mitochondrial (ATP5MG) LDTP14511 5.24  LDD1726 
Lysosome membrane protein 2 (SCARB2) LDTP06034 13.00  LDD1726 
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 6.45  LDD1726 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 8.06  LDD1726 
Mpv17-like protein 2 (MPV17L2) LDTP14952 7.36  LDD1726 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 9.71  LDD1726 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 10.78  LDD1726 
V-type proton ATPase 116 kDa subunit a 1 (ATP6V0A1) LDTP09968 5.21  LDD1726 
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⏷ Show the Full List of 8 Transporter and channel
10 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Apolipoprotein L2 (APOL2) LDTP11076 5.90  LDD1726 
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 5.24  LDD1726 
Engulfment and cell motility protein 2 (ELMO2) LDTP10469 6.59  LDD1726 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 7.62  LDD1726 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 10.56  LDD1726 
Nucleobindin-1 (NUCB1) LDTP05375 8.51  LDD1726 
Nucleobindin-2 (NUCB2) LDTP05160 4.96  LDD1726 
Tubulin beta chain (TUBB) LDTP02205 6.36  LDD1726 
Tubulin beta-2A chain (TUBB2A) LDTP05998 6.36  LDD1726 
Uncharacterized protein KIAA2013 (KIAA2013) LDTP17652 5.70  LDD1726 
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⏷ Show the Full List of 10 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
 LDD1726 
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