Details of the Probe

General Information of Probe

Probe ID	LDPC0509
Probe Name	C279
Synonyms	Z4282860467
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	371.4
	Lipid-water partition coefficient (xlogp)	0.5
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C19H25N5O3 IUPAC Name 3-(3-but-3-ynyldiazirin-3-yl)-1-(7-hydroxy-2-methylspiro[6,7-dihydropyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-yl)propan-1-one Canonical SMILES CN1C=C2C(=N1)C(CC3(O2)CCN(CC3)C(=O)CCC4(N=N4)CCC#C)O InChI InChI=1S/C19H25N5O3/c1-3-4-6-19(21-22-19)7-5-16(26)24-10-8-18(9-11-24)12-14(25)17-15(27-18)13-23(2)20-17/h1,13-14,25H,4-12H2,2H3 InChIKey BRHBRZLHYAPZQU-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

7 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
dCTP pyrophosphatase 1 (DCTPP1)	LDTP12013	41.93	LDD1949
Epoxide hydrolase 1 (EPHX1)	LDTP02175	6.50	LDD1949
Isocitrate dehydrogenase [NADP] cytoplasmic (IDH1)	LDTP01333	14.42	LDD1949
Isocitrate dehydrogenase [NADP], mitochondrial (IDH2)	LDTP04211	19.97	LDD1949
Prostaglandin reductase 3 (PTGR3)	LDTP15422	79.34	LDD1949
Sulfotransferase 2A1 (SULT2A1)	LDTP05493	5.82	LDD1949
Thioredoxin domain-containing protein 16 (TXNDC16)	LDTP13058	6.68	LDD1949
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⏷ Show the Full List of 7 Enzyme

3 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Annexin A1 (ANXA1)	LDTP02010	6.15	LDD1949
Importin subunit alpha-5 (KPNA1)	LDTP04502	7.46	LDD1949
Mitochondrial carnitine/acylcarnitine carrier protein (SLC25A20)	LDTP00865	6.63	LDD1949
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4 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Neuferricin (CYB5D2)	LDTP15623	16.45	LDD1949
Protein CutA (CUTA)	LDTP01075	7.11	LDD1949
Protein unc-119 homolog B (UNC119B)	LDTP00105	13.45	LDD1949
Trophoblast glycoprotein (TPBG)	LDTP05960	18.13	LDD1949
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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

LDD1949

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