Details of the Probe

General Information of Probe

Probe ID	LDPC0294
Probe Name	C028
Synonyms	Z4282860730
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	383.4
	Lipid-water partition coefficient (xlogp)	2.5
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	9
Chemical Identifiers	Formula C17H20F3N5O2 IUPAC Name 3-(3-but-3-ynyldiazirin-3-yl)-1-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one Canonical SMILES C#CCCC1(N=N1)CCC(=O)N2CCCCC2C3=NN=C(O3)CC(F)(F)F InChI InChI=1S/C17H20F3N5O2/c1-2-3-8-16(23-24-16)9-7-14(26)25-10-5-4-6-12(25)15-22-21-13(27-15)11-17(18,19)20/h1,12H,3-11H2 InChIKey KQRBWSMJUOZACP-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

11 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Acetyl-CoA acetyltransferase, cytosolic (ACAT2)	LDTP11321	16.11	LDD1734
ATP-dependent Clp protease proteolytic subunit, mitochondrial (CLPP)	LDTP06618	18.77	LDD1734
Dihydrofolate reductase (DHFR)	LDTP01769	7.36	LDD1734
Epoxide hydrolase 1 (EPHX1)	LDTP02175	15.89	LDD1734
Glutathione S-transferase omega-1 (GSTO1)	LDTP05128	42.52	LDD1734
Heme oxygenase 1 (HMOX1)	LDTP02359	9.13	LDD1734
Heme oxygenase 2 (HMOX2)	LDTP03540	9.71	LDD1734
Lysosomal Pro-X carboxypeptidase (PRCP)	LDTP04004	9.00	LDD1734
Probable methyltransferase TARBP1 (TARBP1)	LDTP05850	22.16	LDD1734
Prostaglandin E synthase 2 (PTGES2)	LDTP12040	44.02	LDD1734
Serum paraoxonase/arylesterase 2 (PON2)	LDTP06333	8.57	LDD1734
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⏷ Show the Full List of 11 Enzyme

2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
ER lumen protein-retaining receptor 1 (KDELR1)	LDTP03277	7.89	LDD1734
Major facilitator superfamily domain-containing protein 3 (MFSD3)	LDTP18153	7.94	LDD1734
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1 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Protein unc-119 homolog B (UNC119B)	LDTP00105	6.45	LDD1734
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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

LDD1734

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