Details of the Probe

General Information of Probe

Probe ID
LDPC0530
Probe Name
C301
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 313.283
Lipid-water partition coefficient (xlogp) 2.485
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H14F3N5O
Canonical SMILES
[H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])(c2c([H])c([H])nn2[H])C(F)(F)F)N=N1
InChI
InChI=1S/C13H14F3N5O/c1-2-3-6-12(20-21-12)7-4-10(22)18-11(13(14,15)16)9-5-8-17-19-9/h1,5,8,11H,3-4,6-7H2,(H,17,19)(H,18,22)/t11-/m0/s1
InChIKey
NEJYKZBWYPWPFP-NSHDSACASA-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
ADP-dependent glucokinase (ADPGK) LDTP11127 5.74  LDD1970 
Asparagine synthetase [glutamine-hydrolyzing] (ASNS) LDTP02264 6.87  LDD1970 
CAAX prenyl protease 1 homolog (ZMPSTE24) LDTP01328 5.03  LDD1970 
dCTP pyrophosphatase 1 (DCTPP1) LDTP12013 6.73  LDD1970 
Dihydrofolate reductase (DHFR) LDTP01769 6.68  LDD1970 
Fumarylacetoacetase (FAH) LDTP02868 6.06  LDD1970 
Heme oxygenase 1 (HMOX1) LDTP02359 24.76  LDD1970 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 9.58  LDD1970 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 6.02  LDD1970 
Mitochondrial cardiolipin hydrolase (PLD6) LDTP08790 6.82  LDD1970 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 7.36  LDD1970 
Prostaglandin reductase 2 (PTGR2) LDTP08979 6.15  LDD1970 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 5.86  LDD1970 
Protein O-GlcNAcase (OGA) LDTP00988 7.84  LDD1970 
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (PDE6D) LDTP00907 6.68  LDD1970 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 11.55  LDD1970 
Saccharopine dehydrogenase-like oxidoreductase (SCCPDH) LDTP15484 7.41  LDD1970 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 9.00  LDD1970 
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⏷ Show the Full List of 18 Enzyme
16 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ATP synthase subunit a (MT-ATP6) LDTP01804 5.90  LDD1970 
Cytochrome c oxidase subunit 7A2, mitochondrial (COX7A2) LDTP02724 6.45  LDD1970 
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 9.71  LDD1970 
Lysosome membrane protein 2 (SCARB2) LDTP06034 6.92  LDD1970 
Major facilitator superfamily domain-containing protein 3 (MFSD3) LDTP18153 5.58  LDD1970 
Metaxin-1 (MTX1) LDTP05900 10.48  LDD1970 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 8.46  LDD1970 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 15.24  LDD1970 
Protein GPR107 (GPR107) LDTP07236 5.94  LDD1970 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 5.90  LDD1970 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 5.24  LDD1970 
Translocon-associated protein subunit alpha (SSR1) LDTP04033 5.10  LDD1970 
Transmembrane protein 199 (TMEM199) LDTP08881 9.13  LDD1970 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 6.59  LDD1970 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 5.78  LDD1970 
Zinc transporter 7 (SLC30A7) LDTP09180 5.24  LDD1970 
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⏷ Show the Full List of 16 Transporter and channel
10 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Apolipoprotein L2 (APOL2) LDTP11076 7.84  LDD1970 
Elongation factor 1-delta (EEF1D) LDTP03499 5.10  LDD1970 
Endoplasmic reticulum-Golgi intermediate compartment protein 3 (ERGIC3) LDTP13828 9.58  LDD1970 
HEAT repeat-containing protein 3 (HEATR3) LDTP15253 5.50  LDD1970 
Large proline-rich protein BAG6 (BAG6) LDTP04094 5.70  LDD1970 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 19.29  LDD1970 
Mitochondrial import receptor subunit TOM5 homolog (TOMM5) LDTP15420 5.43  LDD1970 
Nucleobindin-2 (NUCB2) LDTP05160 6.36  LDD1970 
Protein FAM114A2 (FAM114A2) LDTP16080 5.28  LDD1970 
Tetratricopeptide repeat protein 38 (TTC38) LDTP19372 5.39  LDD1970 
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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
 LDD1970 
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