Details of the Probe

General Information of Probe

Probe ID
LDPC0436
Probe Name
C200
Synonyms
Z4282859891
Probe Type
PAL-AfBPP Probe
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 343.4
Lipid-water partition coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H25N5O2
IUPAC Name
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxyethyl)-2-methyl-4,5,6,7-tetrahydrobenzimidazol-5-yl]propanamide
Canonical SMILES
CC1=NC2=C(N1CCO)CCC(C2)NC(=O)CCC3(N=N3)CCC#C
InChI
InChI=1S/C18H25N5O2/c1-3-4-8-18(21-22-18)9-7-17(25)20-14-5-6-16-15(12-14)19-13(2)23(16)10-11-24/h1,14,24H,4-12H2,2H3,(H,20,25)
InChIKey
MRSKLZNQAODZTQ-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
7-dehydrocholesterol reductase (DHCR7) LDTP13131 8.69  LDD1876 
Delta(24)-sterol reductase (DHCR24) LDTP06375 8.34  LDD1876 
Histone-lysine N-methyltransferase SMYD3 (SMYD3) LDTP12020 12.13  LDD1876 
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2 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Sigma non-opioid intracellular receptor 1 (SIGMAR1) LDTP10958 14.03  LDD1876 
Solute carrier family 35 member F2 (SLC35F2) LDTP17641 5.46  LDD1876 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Neuferricin (CYB5D2) LDTP15623 5.58  LDD1876 
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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
 LDD1876 
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