Details of the Probe

General Information of Probe

Probe ID	LDPC0351
Probe Name	C103
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	330.432
	Lipid-water partition coefficient (xlogp)	2.0091
	Rotatable Bond Count (rotbonds)	8
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C18H26N4O2 Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)C2([H])C([H])([H])C([H])([H])C3([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C3([H])C2([H])[H])N=N1 InChI InChI=1S/C18H26N4O2/c1-4-5-8-18(21-22-18)9-10-19-15(23)12-6-7-14-13(11-12)17(2,3)16(24)20-14/h1,12-14H,5-11H2,2-3H3,(H,19,23)(H,20,24)/t12-,13-,14+/m1/s1 InChIKey GVRXRFOPQIHXKQ-MCIONIFRSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Neuferricin (CYB5D2)	LDTP15623	7.11	LDD1791
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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

LDD1791

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