Details of the Probe

General Information of Probe

Probe ID	LDPC0325
Probe Name	C069
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	329.322
	Lipid-water partition coefficient (xlogp)	2.2563
	Rotatable Bond Count (rotbonds)	6
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C15H18F3N3O2 Canonical SMILES [H]C#CC([H])([H])C([H])([H])C1(C([H])([H])C([H])([H])C(=O)N2C([H])([H])C3([H])C([H])([H])C2([H])C([H])([H])C3(O[H])C(F)(F)F)N=N1 InChI InChI=1S/C15H18F3N3O2/c1-2-3-5-13(19-20-13)6-4-12(22)21-9-10-7-11(21)8-14(10,23)15(16,17)18/h1,10-11,23H,3-9H2/t10-,11-,14+/m0/s1 InChIKey CISYHBXOLAYTBN-COPLHBTASA-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
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B)	LDTP10032	6.77	LDD1765
Lipid droplet-associated hydrolase (LDAH)	LDTP16007	9.99	LDD1765
Lysine-specific histone demethylase 2 (KDM1B)	LDTP09043	9.92	LDD1765
Peptidyl-prolyl cis-trans isomerase FKBP1A (FKBP1A)	LDTP05029	5.90	LDD1765
------------------------------------------------------------------------------------

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

LDD1765

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