Details of the Probe

General Information of Probe

Probe ID	LDPC0590
Probe Name	C369
Synonyms	Z4225957878
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	358.4
	Lipid-water partition coefficient (xlogp)	2.9
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C17H25F3N4O IUPAC Name (3R,4R)-1-tert-butyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide Canonical SMILES CC(C)(C)N1CC(C(C1)C(F)(F)F)C(=O)NCCC2(N=N2)CCC#C InChI InChI=1S/C17H25F3N4O/c1-5-6-7-16(22-23-16)8-9-21-14(25)12-10-24(15(2,3)4)11-13(12)17(18,19)20/h1,12-13H,6-11H2,2-4H3,(H,21,25)/t12-,13-/m0/s1 InChIKey DMXMJHLXZFRJTC-STQMWFEESA-N

The Probe Interaction Atlas

Target(s) List of this Probe

13 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Alpha-galactosidase A (GLA)	LDTP02141	5.62	LDD2030
Bis(monoacylglycero)phosphate synthase CLN5 (CLN5)	LDTP01241	6.06	LDD2030
Endothelin-converting enzyme 1 (ECE1)	LDTP04008	5.43	LDD2030
Leucyl-cystinyl aminopeptidase (LNPEP)	LDTP13358	6.15	LDD2030
Lysosomal acid phosphatase (ACP2)	LDTP02539	5.10	LDD2030
Lysosomal Pro-X carboxypeptidase (PRCP)	LDTP04004	6.19	LDD2030
Lysosomal thioesterase PPT2 (PPT2)	LDTP13620	5.31	LDD2030
Phospholipase A2 group XV (PLA2G15)	LDTP09088	6.32	LDD2030
Probable serine carboxypeptidase CPVL (CPVL)	LDTP15988	6.02	LDD2030
Proteasome subunit beta type-2 (PSMB2)	LDTP04285	5.58	LDD2030
Putative phospholipase B-like 2 (PLBD2)	LDTP09256	7.52	LDD2030
Retinoid-inducible serine carboxypeptidase (SCPEP1)	LDTP16032	4.99	LDD2030
Transmembrane protein with metallophosphoesterase domain (TMPPE)	LDTP07831	5.43	LDD2030
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⏷ Show the Full List of 13 Enzyme

3 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Lysosome membrane protein 2 (SCARB2)	LDTP06034	5.43	LDD2030
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20)	LDTP00865	5.31	LDD2030
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B)	LDTP01059	5.86	LDD2030
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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

LDD2030

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