Details of the Probe

General Information of Probe

Probe ID	LDPC0365
Probe Name	C119
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	411.509
	Lipid-water partition coefficient (xlogp)	0.97972
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C16H21N5O4S2 Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])N([H])C(=O)C2([H])N(S(=O)(=O)c3sc(=O)n([H])c3C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])N=N1 InChI InChI=1S/C16H21N5O4S2/c1-3-4-7-16(19-20-16)8-9-17-13(22)12-6-5-10-21(12)27(24,25)14-11(2)18-15(23)26-14/h1,12H,4-10H2,2H3,(H,17,22)(H,18,23)/t12-/m1/s1 InChIKey IOULDDGMYFMFMA-GFCCVEGCSA-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
Epoxide hydrolase 1 (EPHX1)	LDTP02175	5.35	LDD1805
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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

LDD1805

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