Details of the Probe

General Information of Probe

Probe ID
LDPC0538
Probe Name
C311
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 363.439
Lipid-water partition coefficient (xlogp) 2.24182
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H21N3O4S
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])C2([H])c2oc(C([H])([H])[H])c([H])c2[H])N=N1
InChI
InChI=1S/C17H21N3O4S/c1-3-4-8-17(18-19-17)9-7-16(21)20-10-11-25(22,23)12-14(20)15-6-5-13(2)24-15/h1,5-6,14H,4,7-12H2,2H3/t14-/m1/s1
InChIKey
DHPYXPVNMPDEIZ-CQSZACIVSA-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
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 8.11  LDD1978 
Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT2) LDTP00624 5.62  LDD1978 
CCR4-NOT transcription complex subunit 4 (CNOT4) LDTP01640 6.28  LDD1978 
Cytochrome b5 type B (CYB5B) LDTP00697 8.34  LDD1978 
D-3-phosphoglycerate dehydrogenase (PHGDH) LDTP00701 5.98  LDD1978 
Delta(24)-sterol reductase (DHCR24) LDTP06375 11.24  LDD1978 
Dihydrofolate reductase (DHFR) LDTP01769 6.15  LDD1978 
Epoxide hydrolase 1 (EPHX1) LDTP02175 17.15  LDD1978 
Heme oxygenase 1 (HMOX1) LDTP02359 7.16  LDD1978 
Heme oxygenase 2 (HMOX2) LDTP03540 6.15  LDD1978 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.62  LDD1978 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 14.52  LDD1978 
Palmitoyltransferase ZDHHC13 (ZDHHC13) LDTP08455 6.92  LDD1978 
Peptidyl-prolyl cis-trans isomerase FKBP7 (FKBP7) LDTP14218 5.13  LDD1978 
Protein O-GlcNAcase (OGA) LDTP00988 7.62  LDD1978 
Protein-S-isoprenylcysteine O-methyltransferase (ICMT) LDTP01039 5.17  LDD1978 
Sulfotransferase 2A1 (SULT2A1) LDTP05493 6.45  LDD1978 
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⏷ Show the Full List of 17 Enzyme
5 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 6.59  LDD1978 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 5.54  LDD1978 
Protein Mpv17 (MPV17) LDTP03869 24.08  LDD1978 
Transmembrane protein 126A (TMEM126A) LDTP15948 5.58  LDD1978 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 5.78  LDD1978 
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1 Transcription factor Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Chromatin accessibility complex protein 1 (CHRAC1) LDTP12507 7.26  LDD1978 
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6 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
60S ribosomal export protein NMD3 (NMD3) LDTP10200 5.86  LDD1978 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 12.73  LDD1978 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 14.22  LDD1978 
Nucleobindin-2 (NUCB2) LDTP05160 9.51  LDD1978 
Phosphatidylethanolamine-binding protein 1 (PEBP1) LDTP03520 5.35  LDD1978 
Protein unc-119 homolog B (UNC119B) LDTP00105 11.08  LDD1978 
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⏷ Show the Full List of 6 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
 LDD1978 
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