Details of the Probe

General Information of Probe

Probe ID	LDPC0235
Probe Name	Probe 8
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	480.497
	Lipid-water partition coefficient (xlogp)	5.2027
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	9
Chemical Identifiers	Formula C19H15F3N6O2S2 Canonical SMILES C#CCCOc1nc(-c2ccc(C3(C(F)(F)F)N=N3)cc2)c(NC(=O)C2SN=NC2C)s1 InChI InChI=1S/C19H15F3N6O2S2/c1-3-4-9-30-17-23-13(16(31-17)24-15(29)14-10(2)25-28-32-14)11-5-7-12(8-6-11)18(26-27-18)19(20,21)22/h1,5-8,10,14H,4,9H2,2H3,(H,24,29) InChIKey PJJYESYTTBBHCL-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
Heme oxygenase 2 (HMOX2)	LDTP03540	2.73	LDD0442
Retinaldehyde dehydrogenase 3 (ALDH1A3)	LDTP04134	1.93	LDD0442
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (ATP2A2)	LDTP02860	1.84	LDD0442
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1 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Lipid droplet-regulating VLDL assembly factor AUP1 (AUP1)	LDTP14217	3.11	LDD0442
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Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0177	Compound 4	10 uM		Human colon adenocarcinoma cells (SW480)	[1]

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs (Probe+Competitor)

Experiment 1 Reporting the Labelling Profiles of This Probe

REF [1]

Probe concentration

500 nM

Quantitative Method

SILAC

Competitor Name

Compound 4

Competitor Concentration

10 uM

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Colon

Disease Model

Colon adenocarcinoma [ICD-11:2B90]

Model Name

Human colon adenocarcinoma cells (SW480)

Interaction Atlas ID

LDD0442

References

1	Target Deconvolution Efforts on Wnt Pathway Screen Reveal Dual Modulation of Oxidative Phosphorylation and SERCA2. ChemMedChem. 2017 Jun 21;12(12):917-924. doi: 10.1002/cmdc.201700028. Epub 2017 Apr 26.