Details of the Probe

General Information of Probe

Probe ID
LDPC0636
Probe Name
C421
Synonyms
Z4225929714
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 334.8
Lipid-water partition coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H19ClN4O2
IUPAC Name
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-chloro-6-propan-2-yloxypyridine-2-carboxamide
Canonical SMILES
CC(C)OC1=NC(=C(C=C1)Cl)C(=O)NCCC2(N=N2)CCC#C
InChI
InChI=1S/C16H19ClN4O2/c1-4-5-8-16(20-21-16)9-10-18-15(22)14-12(17)6-7-13(19-14)23-11(2)3/h1,6-7,11H,5,8-10H2,2-3H3,(H,18,22)
InChIKey
MGTZSQJAZBYHNH-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
NAD(P) transhydrogenase, mitochondrial (NNT) LDTP05862 6.50  LDD2076 
S-methyl-5'-thioadenosine phosphorylase (MTAP) LDTP05758 17.75  LDD2076 
Vitamin K epoxide reductase complex subunit 1-like protein 1 (VKORC1L1) LDTP08728 15.14  LDD2076 
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7 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1) LDTP03277 46.21  LDD2076 
Mitochondrial import inner membrane translocase subunit Tim17-A (TIMM17A) LDTP10913 12.91  LDD2076 
Mitochondrial S-adenosylmethionine carrier protein (SLC25A26) LDTP07885 11.55  LDD2076 
Prosaposin (PSAP) LDTP02215 13.09  LDD2076 
Solute carrier family 25 member 32 (SLC25A32) LDTP11813 48.17  LDD2076 
Translocating chain-associated membrane protein 1 (TRAM1) LDTP06426 9.19  LDD2076 
Transmembrane emp24 domain-containing protein 2 (TMED2) LDTP06365 7.84  LDD2076 
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⏷ Show the Full List of 7 Transporter and channel
2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
ER lumen protein-retaining receptor 2 (KDELR2) LDTP03678 31.12  LDD2076 
Mitochondrial import receptor subunit TOM22 homolog (TOMM22) LDTP12565 29.45  LDD2076 
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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
 LDD2076 
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