Details of the Probe

General Information of Probe

Probe ID
LDPC0637
Probe Name
C422
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 327.35
Lipid-water partition coefficient (xlogp) 3.5794
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H20F3N3O
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C2([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C2(C(F)(F)F)C3([H])[H])N=N1
InChI
InChI=1S/C16H20F3N3O/c1-2-3-6-15(21-22-15)8-5-13(23)20-12-9-11-4-7-14(12,10-11)16(17,18)19/h1,11-12H,3-10H2,(H,20,23)/t11-,12-,14+/m0/s1
InChIKey
GUQVTZYWOHGGOK-SGMGOOAPSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

14 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Beta-galactosidase (GLB1) LDTP02837 15.24  LDD2077 
Calpain-1 catalytic subunit (CAPN1) LDTP02204 8.82  LDD2077 
Cytochrome b5 type B (CYB5B) LDTP00697 15.67  LDD2077 
Cytosolic purine 5'-nucleotidase (NT5C2) LDTP04327 8.22  LDD2077 
Delta(24)-sterol reductase (DHCR24) LDTP06375 7.84  LDD2077 
Epoxide hydrolase 1 (EPHX1) LDTP02175 15.45  LDD2077 
Histone-lysine N-methyltransferase 2A (KMT2A) LDTP05396 11.16  LDD2077 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 13.93  LDD2077 
Lysine-specific histone demethylase 2 (KDM1B) LDTP09043 13.09  LDD2077 
N-terminal Xaa-Pro-Lys N-methyltransferase 1 (NTMT1) LDTP11273 11.71  LDD2077 
NADH-ubiquinone oxidoreductase chain 2 (MT-ND2) LDTP01983 19.70  LDD2077 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 17.15  LDD2077 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 34.06  LDD2077 
Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1L1) LDTP08728 37.01  LDD2077 
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⏷ Show the Full List of 14 Enzyme
11 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 21.26  LDD2077 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 52.71  LDD2077 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 16.11  LDD2077 
Prosaposin (PSAP) LDTP02215 17.88  LDD2077 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 14.42  LDD2077 
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 14.22  LDD2077 
Solute carrier family 25 member 32 (SLC25A32) LDTP11813 6.54  LDD2077 
Translocating chain-associated membrane protein 1 (TRAM1) LDTP06426 11.55  LDD2077 
Transmembrane emp24 domain-containing protein 2 (TMED2) LDTP06365 9.85  LDD2077 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 13.93  LDD2077 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 13.64  LDD2077 
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⏷ Show the Full List of 11 Transporter and channel
12 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Brain-specific angiogenesis inhibitor 1-associated protein 2 (BAIAP2) LDTP13755 11.31  LDD2077 
Clustered mitochondria protein homolog (CLUH) LDTP14486 15.45  LDD2077 
Endoplasmic reticulum-Golgi intermediate compartment protein 3 (ERGIC3) LDTP13828 29.04  LDD2077 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 26.17  LDD2077 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 99.73  LDD2077 
Nucleobindin-2 (NUCB2) LDTP05160 19.16  LDD2077 
p53 and DNA damage-regulated protein 1 (PDRG1) LDTP16099 41.07  LDD2077 
Protein CutA (CUTA) LDTP01075 18.25  LDD2077 
Protein unc-119 homolog A (UNC119) LDTP05868 29.86  LDD2077 
Protein unc-119 homolog B (UNC119B) LDTP00105 13.83  LDD2077 
Reticulon-3 (RTN3) LDTP01522 11.00  LDD2077 
Ubiquinol-cytochrome c reductase complex assembly factor 6 (UQCC6) LDTP15067 17.03  LDD2077 
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⏷ 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
 LDD2077 
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