Details of the Probe

General Information of Probe

Probe ID	LDPC0338
Probe Name	C086
Synonyms	Z4282860489
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	392.4
	Lipid-water partition coefficient (xlogp)	2.6
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C19H19F3N4O2 IUPAC Name 4-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-[2-(trifluoromethyl)phenyl]piperazin-2-one Canonical SMILES C#CCCC1(N=N1)CCC(=O)N2CCNC(=O)C2C3=CC=CC=C3C(F)(F)F InChI InChI=1S/C19H19F3N4O2/c1-2-3-9-18(24-25-18)10-8-15(27)26-12-11-23-17(28)16(26)13-6-4-5-7-14(13)19(20,21)22/h1,4-7,16H,3,8-12H2,(H,23,28) InChIKey SKMPAPZTJRCHRW-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

5 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Delta(24)-sterol reductase (DHCR24)	LDTP06375	5.78	LDD1778
Endoplasmic reticulum protein SC65 (P3H4)	LDTP09874	14.52	LDD1778
Exonuclease 1 (EXO1)	LDTP13751	8.46	LDD1778
Heme oxygenase 2 (HMOX2)	LDTP03540	6.32	LDD1778
Mannose-1-phosphate guanyltransferase beta (GMPPB)	LDTP14141	5.06	LDD1778
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2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
ATP synthase subunit a (MT-ATP6)	LDTP01804	6.50	LDD1778
ER lumen protein-retaining receptor 1 (KDELR1)	LDTP03277	5.46	LDD1778
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3 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Heat shock 70 kDa protein 13 (HSPA13)	LDTP04207	6.45	LDD1778
Mitochondrial import receptor subunit TOM22 homolog (TOMM22)	LDTP12565	8.46	LDD1778
Rap guanine nucleotide exchange factor 2 (RAPGEF2)	LDTP14058	6.02	LDD1778
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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

LDD1778

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