Details of the Probe

General Information of Probe

Probe ID
LDPC0303
Probe Name
C044
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 374.448
Lipid-water partition coefficient (xlogp) 3.5853
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H22N6O
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])nn(-c3c([H])c([H])c(C#N)c([H])c3[H])c2C([H])([H])[H])C([H])([H])[H])N=N1
InChI
InChI=1S/C21H22N6O/c1-4-5-11-21(25-26-21)12-10-20(28)24-15(2)19-14-23-27(16(19)3)18-8-6-17(13-22)7-9-18/h1,6-9,14-15H,5,10-12H2,2-3H3,(H,24,28)/t15-/m1/s1
InChIKey
GQDQUTIVFPHCCM-OAHLLOKOSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

31 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B) LDTP10032 8.75  LDD1743 
ATP synthase subunit beta, mitochondrial (ATP5F1B) LDTP02150 5.86  LDD1743 
Carnitine O-palmitoyltransferase 2, mitochondrial (CPT2) LDTP03257 6.92  LDD1743 
Cytochrome b5 type B (CYB5B) LDTP00697 5.46  LDD1743 
Dihydrofolate reductase (DHFR) LDTP01769 5.46  LDD1743 
Endoplasmic reticulum metallopeptidase 1 (ERMP1) LDTP08017 5.74  LDD1743 
Endothelin-converting enzyme 1 (ECE1) LDTP04008 5.94  LDD1743 
Epoxide hydrolase 1 (EPHX1) LDTP02175 6.15  LDD1743 
FAD-dependent oxidoreductase domain-containing protein 1 (FOXRED1) LDTP10188 12.55  LDD1743 
Heme oxygenase 2 (HMOX2) LDTP03540 7.52  LDD1743 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 6.63  LDD1743 
Lanosterol synthase (LSS) LDTP04183 5.70  LDD1743 
Leucyl-cystinyl aminopeptidase (LNPEP) LDTP13358 6.68  LDD1743 
Lysophosphatidic acid phosphatase type 6 (ACP6) LDTP12363 19.70  LDD1743 
Lysosomal Pro-X carboxypeptidase (PRCP) LDTP04004 5.10  LDD1743 
Methylsterol monooxygenase 1 (MSMO1) LDTP06477 5.43  LDD1743 
N-terminal Xaa-Pro-Lys N-methyltransferase 1 (NTMT1) LDTP11273 7.41  LDD1743 
NADH dehydrogenase 1 beta subcomplex subunit 3 (NDUFB3) LDTP00832 6.36  LDD1743 
NADH-ubiquinone oxidoreductase chain 1 (MT-ND1) LDTP01982 7.62  LDD1743 
Phosphoglycerate kinase 1 (PGK1) LDTP01787 5.74  LDD1743 
Phospholipase A2 group XV (PLA2G15) LDTP09088 7.16  LDD1743 
Pirin (PIR) LDTP00325 7.62  LDD1743 
Prenylcysteine oxidase 1 (PCYOX1) LDTP13282 7.94  LDD1743 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 6.68  LDD1743 
Proteasome subunit beta type-6 (PSMB6) LDTP03418 5.13  LDD1743 
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (PDE6D) LDTP00907 12.13  LDD1743 
Retinoid-inducible serine carboxypeptidase (SCPEP1) LDTP16032 5.58  LDD1743 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 7.73  LDD1743 
Serum paraoxonase/arylesterase 2 (PON2) LDTP06333 6.63  LDD1743 
Sphingosine-1-phosphate lyase 1 (SGPL1) LDTP01613 6.11  LDD1743 
Squalene synthase (FDFT1) LDTP03842 9.06  LDD1743 
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⏷ Show the Full List of 31 Enzyme
18 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ATP synthase subunit g, mitochondrial (ATP5MG) LDTP14511 5.66  LDD1743 
Cytochrome c oxidase subunit 7A2, mitochondrial (COX7A2) LDTP02724 30.91  LDD1743 
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 5.98  LDD1743 
Magnesium transporter NIPA3 (NIPAL1) LDTP17362 9.99  LDD1743 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 6.15  LDD1743 
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B) LDTP01059 5.03  LDD1743 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 6.02  LDD1743 
Monocarboxylate transporter 1 (SLC16A1) LDTP04592 5.58  LDD1743 
Mpv17-like protein 2 (MPV17L2) LDTP14952 6.19  LDD1743 
Scavenger receptor class B member 1 (SCARB1) LDTP09547 7.57  LDD1743 
Sigma intracellular receptor 2 (TMEM97) LDTP06945 8.34  LDD1743 
Solute carrier family 25 member 33 (SLC25A33) LDTP11162 5.03  LDD1743 
Transferrin receptor protein 1 (TFRC) LDTP01969 27.47  LDD1743 
Translocator protein (TSPO) LDTP03546 10.27  LDD1743 
Transmembrane protein 126A (TMEM126A) LDTP15948 5.62  LDD1743 
Transmembrane protein 199 (TMEM199) LDTP08881 5.31  LDD1743 
Voltage-dependent anion-selective channel protein 1 (VDAC1) LDTP03132 13.27  LDD1743 
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 9.85  LDD1743 
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⏷ Show the Full List of 18 Transporter and channel
12 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Apolipoprotein L2 (APOL2) LDTP11076 5.70  LDD1743 
Clustered mitochondria protein homolog (CLUH) LDTP14486 7.73  LDD1743 
Cytochrome c oxidase assembly factor 3 homolog, mitochondrial (COA3) LDTP13902 6.54  LDD1743 
Dyslexia-associated protein KIAA0319-like protein (KIAA0319L) LDTP08689 6.06  LDD1743 
Endoplasmic reticulum-Golgi intermediate compartment protein 3 (ERGIC3) LDTP13828 5.54  LDD1743 
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 7.16  LDD1743 
Golgi integral membrane protein 4 (GOLIM4) LDTP00281 5.58  LDD1743 
Mitochondrial fission process protein 1 (MTFP1) LDTP16192 6.59  LDD1743 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 7.21  LDD1743 
Nucleobindin-1 (NUCB1) LDTP05375 6.45  LDD1743 
Protein unc-119 homolog B (UNC119B) LDTP00105 5.70  LDD1743 
Ubiquinol-cytochrome c reductase complex assembly factor 6 (UQCC6) LDTP15067 5.10  LDD1743 
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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
 LDD1743 
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