Details of the Probe

General Information of Probe

Probe ID
LDPC0566
Probe Name
C344
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 358.486
Lipid-water partition coefficient (xlogp) 3.0296
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H30N4O2
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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C3([H])C([H])([H])C([H])([H])C([H])([H])C23[H])N=N1
InChI
InChI=1S/C20H30N4O2/c1-2-3-12-20(22-23-20)13-11-18(25)24-15-7-5-4-6-14-21-19(26)16-9-8-10-17(16)24/h1,16-17H,3-15H2,(H,21,26)/t16-,17+/m1/s1
InChIKey
MXNOQAMKQOKCRA-SJORKVTESA-N

The Probe Interaction Atlas

Target(s) List of this Probe

18 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
5'-3' exonuclease PLD3 (PLD3) LDTP08476 5.58  LDD2006 
Dihydrofolate reductase (DHFR) LDTP01769 7.67  LDD2006 
DNA polymerase epsilon subunit 2 (POLE2) LDTP04737 10.27  LDD2006 
DNA replication licensing factor MCM6 (MCM6) LDTP06150 5.13  LDD2006 
Endoplasmic reticulum protein SC65 (P3H4) LDTP09874 5.17  LDD2006 
FAD-dependent oxidoreductase domain-containing protein 1 (FOXRED1) LDTP10188 4.92  LDD2006 
Glutathione S-transferase A4 (GSTA4) LDTP00575 18.64  LDD2006 
Histone-lysine N-methyltransferase NSD2 (NSD2) LDTP01759 6.92  LDD2006 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.90  LDD2006 
N-alpha-acetyltransferase 40 (NAA40) LDTP08265 5.39  LDD2006 
NAD-capped RNA hydrolase NUDT12 (NUDT12) LDTP11081 5.70  LDD2006 
Peptidyl-prolyl cis-trans isomerase FKBP1A (FKBP1A) LDTP05029 8.17  LDD2006 
Phospholipase A2 group XV (PLA2G15) LDTP09088 5.43  LDD2006 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 5.24  LDD2006 
Proteasome subunit beta type-4 (PSMB4) LDTP03417 16.22  LDD2006 
Proteasome subunit beta type-6 (PSMB6) LDTP03418 5.86  LDD2006 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 14.12  LDD2006 
STAM-binding protein (STAMBP) LDTP01641 9.25  LDD2006 
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⏷ Show the Full List of 18 Enzyme
5 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20) LDTP00865 5.86  LDD2006 
Mitochondrial ornithine transporter 1 (SLC25A15) LDTP14200 5.21  LDD2006 
Peroxisomal membrane protein 2 (PXMP2) LDTP16069 8.88  LDD2006 
Protein GPR108 (GPR108) LDTP12383 5.50  LDD2006 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 8.34  LDD2006 
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9 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 15.89  LDD2006 
Clusterin (CLU) LDTP02526 5.03  LDD2006 
CYFIP-related Rac1 interactor B (CYRIB) LDTP12642 5.43  LDD2006 
Desmocollin-3 (DSC3) LDTP06154 5.31  LDD2006 
Nucleobindin-2 (NUCB2) LDTP05160 5.90  LDD2006 
Protein unc-119 homolog B (UNC119B) LDTP00105 7.62  LDD2006 
Rab9 effector protein with kelch motifs (RABEPK) LDTP08130 6.92  LDD2006 
SHC SH2 domain-binding protein 1 (SHCBP1) LDTP17808 4.92  LDD2006 
Splicing factor 3B subunit 5 (SF3B5) LDTP11328 6.50  LDD2006 
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⏷ Show the Full List of 9 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
 LDD2006 
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