Details of the Probe

General Information of Probe

Probe ID	LDPC0187
Probe Name	D3
Probe Type	ABPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	256.389
	Lipid-water partition coefficient (xlogp)	5.2806
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	1
Chemical Identifiers	Formula C18H24O Canonical SMILES C#CCCC=C1OC(=C)C1=CCCCCCCC=C InChI InChI=1S/C18H24O/c1-4-6-8-9-10-11-13-14-17-16(3)19-18(17)15-12-7-5-2/h2,4,14-15H,1,3,6-13H2/b17-14+,18-15- InChIKey PSZBGUYOOGFMNJ-YEUVTLMZSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

4 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
4-trimethylaminobutyraldehyde dehydrogenase (ALDH9A1)	LDTP04232	7.61	LDD0325
5'-3' exonuclease PLD3 (PLD3)	LDTP08476	7.28	LDD0325
Actin, alpha skeletal muscle (ACTA1)	LDTP05073	7.90	LDD0325
Palmitoyl-protein thioesterase 1 (PPT1)	LDTP04388	4.45	LDD0325
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1 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Glutamine amidotransferase-like class 1 domain-containing protein 3, mitochondrial (GATD3)	LDTP16938	14.48	LDD0325
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Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs DMSO

Experiment 1 Reporting the Labelling Profiles of This Probe

REF [1]

Probe concentration

20 uM

Quantitative Method

LFQ

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Liver

Disease Model

Hepatocellular carcinoma [ICD-11:2C12]

Model Name

Human hepatocellular carcinoma cells (Huh-7)

Interaction Atlas ID

LDD0325

References

1	Design and synthesis of tailored human caseinolytic protease P inhibitors. Chem Commun (Camb). 2018 Aug 28;54(70):9833-9836. doi: 10.1039/c8cc05265d. Mass spectrometry data entry: PXD010277