Details of the Probe

General Information of Probe

Probe ID	LDPC0460
Probe Name	C227
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	323.418
	Lipid-water partition coefficient (xlogp)	1.3777
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	5
Chemical Identifiers	Formula C15H21N3O3S 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])C([H])([H])C([H])([H])S(=O)(=O)C3([H])C2([H])[H])N=N1 InChI InChI=1S/C15H21N3O3S/c1-2-3-7-15(16-17-15)8-6-14(19)18-10-12-5-4-9-22(20,21)13(12)11-18/h1,12-13H,3-11H2/t12-,13+/m0/s1 InChIKey CEPJGKDCUAFIOK-QWHCGFSZSA-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
7-methylguanosine phosphate-specific 5'-nucleotidase (NT5C3B)	LDTP10032	25.11	LDD1900
dCTP pyrophosphatase 1 (DCTPP1)	LDTP12013	19.43	LDD1900
Exonuclease 1 (EXO1)	LDTP13751	5.10	LDD1900
Glutathione S-transferase A4 (GSTA4)	LDTP00575	16.56	LDD1900
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2)	LDTP04211	8.00	LDD1900
Lysine-specific histone demethylase 2 (KDM1B)	LDTP09043	15.35	LDD1900
N-terminal Xaa-Pro-Lys N-methyltransferase 1 (NTMT1)	LDTP11273	4.96	LDD1900
Prostaglandin reductase 3 (PTGR3)	LDTP15422	18.00	LDD1900
------------------------------------------------------------------------------------


⏷ Show the Full List of 8 Enzyme

2 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20)	LDTP00865	10.93	LDD1900
Transmembrane protein 160 (TMEM160)	LDTP20002	5.98	LDD1900
------------------------------------------------------------------------------------

3 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Neudesin (NENF)	LDTP13630	7.73	LDD1900
Neuferricin (CYB5D2)	LDTP15623	6.68	LDD1900
Phosphatidylethanolamine-binding protein 1 (PEBP1)	LDTP03520	6.87	LDD1900
------------------------------------------------------------------------------------

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

LDD1900

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