Details of the Probe

General Information of Probe

Probe ID	LDPC0524
Probe Name	C294
Synonyms	Z4282859676
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	397.5
	Lipid-water partition coefficient (xlogp)	1.5
	Rotatable Bond Count (rotbonds)	8
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C21H27N5O3 IUPAC Name 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide Canonical SMILES CN1CCN(CC1)C(=O)C2=CC(=C(C=C2)OC)NC(=O)CCC3(N=N3)CCC#C InChI InChI=1S/C21H27N5O3/c1-4-5-9-21(23-24-21)10-8-19(27)22-17-15-16(6-7-18(17)29-3)20(28)26-13-11-25(2)12-14-26/h1,6-7,15H,5,8-14H2,2-3H3,(H,22,27) InChIKey NEJXUCXQNUCZQV-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Macrophage migration inhibitory factor (MIF)	LDTP02713	5.21	LDD1964
Pirin (PIR)	LDTP00325	8.28	LDD1964
Probable serine carboxypeptidase CPVL (CPVL)	LDTP15988	6.63	LDD1964
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1 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Mitochondrial import inner membrane translocase subunit Tim17-B (TIMM17B)	LDTP01059	9.78	LDD1964
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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

LDD1964

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