Details of the Probe

General Information of Probe

Probe ID	LDPC0598
Probe Name	C379
Synonyms	Z4286591611
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	406.5
	Lipid-water partition coefficient (xlogp)	0.7
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C18H26N6O3S IUPAC Name N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide Canonical SMILES CCN1C=C(C=N1)S(=O)(=O)N2CCC(CC2)C(=O)NCCC3(N=N3)CCC#C InChI InChI=1S/C18H26N6O3S/c1-3-5-8-18(21-22-18)9-10-19-17(25)15-6-11-24(12-7-15)28(26,27)16-13-20-23(4-2)14-16/h1,13-15H,4-12H2,2H3,(H,19,25) InChIKey OCWVXUIUSVHXCJ-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

8 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (EBP)	LDTP06325	5.98	LDD2038
4'-phosphopantetheine phosphatase (PANK4)	LDTP12673	9.92	LDD2038
Delta(24)-sterol reductase (DHCR24)	LDTP06375	8.00	LDD2038
NADH-ubiquinone oxidoreductase chain 1 (MT-ND1)	LDTP01982	5.24	LDD2038
Prenylcysteine oxidase 1 (PCYOX1)	LDTP13282	10.56	LDD2038
Proteasome subunit beta type-4 (PSMB4)	LDTP03417	5.54	LDD2038
Reticulon-4-interacting protein 1, mitochondrial (RTN4IP1)	LDTP09666	6.73	LDD2038
TLC domain-containing protein 1 (TLCD1)	LDTP10182	15.56	LDD2038
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⏷ Show the Full List of 8 Enzyme

2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Transmembrane protein 205 (TMEM205)	LDTP07667	24.59	LDD2038
V-type proton ATPase 116 kDa subunit a 1 (ATP6V0A1)	LDTP09968	5.86	LDD2038
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5 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Apolipoprotein L2 (APOL2)	LDTP11076	5.13	LDD2038
Dymeclin (DYM)	LDTP08000	6.50	LDD2038
Protein CutA (CUTA)	LDTP01075	14.22	LDD2038
Protein unc-119 homolog A (UNC119)	LDTP05868	7.41	LDD2038
Protein unc-119 homolog B (UNC119B)	LDTP00105	5.21	LDD2038
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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

LDD2038

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