Details of the Probe

General Information of Probe

Probe ID	LDPC0622
Probe Name	C404
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	288.355
	Lipid-water partition coefficient (xlogp)	2.03612
	Rotatable Bond Count (rotbonds)	10
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C14H20N6O Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N([H])C([H])(c2nc(C([H])([H])[H])nn2[H])C([H])([H])C([H])([H])[H])N=N1 InChI InChI=1S/C14H20N6O/c1-4-6-8-14(19-20-14)9-7-12(21)16-11(5-2)13-15-10(3)17-18-13/h1,11H,5-9H2,2-3H3,(H,16,21)(H,15,17,18)/t11-/m1/s1 InChIKey YMSDARKMOLAYTI-LLVKDONJSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (ACADM)	LDTP02565	5.06	LDD2062
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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

LDD2062

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