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

34 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 8.11  LDD1978 
3-ketodihydrosphingosine reductase (KDSR) LDTP05476 8.11  LDD1978 
Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT2) LDTP00624 5.62  LDD1978 
Branched-chain-amino-acid aminotransferase, mitochondrial (BCAT2) LDTP00624 5.62  LDD1978 
CCR4-NOT transcription complex subunit 4 (CNOT4) LDTP01640 6.28  LDD1978 
CCR4-NOT transcription complex subunit 4 (CNOT4) LDTP01640 6.28  LDD1978 
Cytochrome b5 type B (CYB5B) LDTP00697 8.34  LDD1978 
Cytochrome b5 type B (CYB5B) LDTP00697 8.34  LDD1978 
D-3-phosphoglycerate dehydrogenase (PHGDH) LDTP00701 5.98  LDD1978 
D-3-phosphoglycerate dehydrogenase (PHGDH) LDTP00701 5.98  LDD1978 
Delta(24)-sterol reductase (DHCR24) LDTP06375 11.24  LDD1978 
Delta(24)-sterol reductase (DHCR24) LDTP06375 11.24  LDD1978 
Dihydrofolate reductase (DHFR) LDTP01769 6.15  LDD1978 
Dihydrofolate reductase (DHFR) LDTP01769 6.15  LDD1978 
Epoxide hydrolase 1 (EPHX1) LDTP02175 17.15  LDD1978 
Epoxide hydrolase 1 (EPHX1) LDTP02175 17.15  LDD1978 
Heme oxygenase 1 (HMOX1) LDTP02359 7.16  LDD1978 
Heme oxygenase 1 (HMOX1) LDTP02359 7.16  LDD1978 
Heme oxygenase 2 (HMOX2) LDTP03540 6.15  LDD1978 
Heme oxygenase 2 (HMOX2) LDTP03540 6.15  LDD1978 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.62  LDD1978 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.62  LDD1978 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 14.52  LDD1978 
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 14.52  LDD1978 
Palmitoyltransferase ZDHHC13 (ZDHHC13) LDTP08455 6.92  LDD1978 
Palmitoyltransferase ZDHHC13 (ZDHHC13) LDTP08455 6.92  LDD1978 
Peptidyl-prolyl cis-trans isomerase FKBP7 (FKBP7) LDTP14218 5.13  LDD1978 
Peptidyl-prolyl cis-trans isomerase FKBP7 (FKBP7) LDTP14218 5.13  LDD1978 
Protein O-GlcNAcase (OGA) LDTP00988 7.62  LDD1978 
Protein O-GlcNAcase (OGA) LDTP00988 7.62  LDD1978 
Protein-S-isoprenylcysteine O-methyltransferase (ICMT) LDTP01039 5.17  LDD1978 
Protein-S-isoprenylcysteine O-methyltransferase (ICMT) LDTP01039 5.17  LDD1978 
Sulfotransferase 2A1 (SULT2A1) LDTP05493 6.45  LDD1978 
Sulfotransferase 2A1 (SULT2A1) LDTP05493 6.45  LDD1978 
------------------------------------------------------------------------------------
⏷ Show the Full List of 34 Enzyme
10 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 
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 6.59  LDD1978 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 5.54  LDD1978 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 5.54  LDD1978 
Protein Mpv17 (MPV17) LDTP03869 24.08  LDD1978 
Protein Mpv17 (MPV17) LDTP03869 24.08  LDD1978 
Transmembrane protein 126A (TMEM126A) LDTP15948 5.58  LDD1978 
Transmembrane protein 126A (TMEM126A) LDTP15948 5.58  LDD1978 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 5.78  LDD1978 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 5.78  LDD1978 
------------------------------------------------------------------------------------
⏷ Show the Full List of 10 Transporter and channel
2 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 
Chromatin accessibility complex protein 1 (CHRAC1) LDTP12507 7.26  LDD1978 
------------------------------------------------------------------------------------
12 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
60S ribosomal export protein NMD3 (NMD3) LDTP10200 5.86  LDD1978 
60S ribosomal export protein NMD3 (NMD3) LDTP10200 5.86  LDD1978 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 12.73  LDD1978 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 12.73  LDD1978 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 14.22  LDD1978 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 14.22  LDD1978 
Nucleobindin-2 (NUCB2) LDTP05160 9.51  LDD1978 
Nucleobindin-2 (NUCB2) LDTP05160 9.51  LDD1978 
Phosphatidylethanolamine-binding protein 1 (PEBP1) LDTP03520 5.35  LDD1978 
Phosphatidylethanolamine-binding protein 1 (PEBP1) LDTP03520 5.35  LDD1978 
Protein unc-119 homolog B (UNC119B) LDTP00105 11.08  LDD1978 
Protein unc-119 homolog B (UNC119B) LDTP00105 11.08  LDD1978 
------------------------------------------------------------------------------------
⏷ Show the Full List of 12 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