Details of the Probe

General Information of Probe

Probe ID	LDPC0614
Probe Name	C395
Synonyms	Z3337873420
Probe Type	PAL-AfBPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	355.4
	Lipid-water partition coefficient (xlogp)	0.4
	Rotatable Bond Count (rotbonds)	8
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C17H21N7O2 IUPAC Name 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)propan-2-yl]propanamide Canonical SMILES CC(CN1C=NC2=C(C1=O)C=NN2C)NC(=O)CCC3(N=N3)CCC#C InChI InChI=1S/C17H21N7O2/c1-4-5-7-17(21-22-17)8-6-14(25)20-12(2)10-24-11-18-15-13(16(24)26)9-19-23(15)3/h1,9,11-12H,5-8,10H2,2-3H3,(H,20,25) InChIKey HKXBTBPUWZTIEB-UHFFFAOYSA-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	5.98	LDD2054
Dihydrofolate reductase (DHFR)	LDTP01769	16.80	LDD2054
E3 ubiquitin-protein ligase NEDD4-like (NEDD4L)	LDTP10699	7.16	LDD2054
Lipid droplet-associated hydrolase (LDAH)	LDTP16007	11.24	LDD2054
Lysophosphatidic acid phosphatase type 6 (ACP6)	LDTP12363	9.71	LDD2054
Lysosomal Pro-X carboxypeptidase (PRCP)	LDTP04004	4.92	LDD2054
Phospholipase A2 group XV (PLA2G15)	LDTP09088	6.96	LDD2054
Prostaglandin reductase 3 (PTGR3)	LDTP15422	8.22	LDD2054
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⏷ Show the Full List of 8 Enzyme

1 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Mpv17-like protein 2 (MPV17L2)	LDTP14952	7.62	LDD2054
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3 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Nucleobindin-2 (NUCB2)	LDTP05160	6.06	LDD2054
Protein CutA (CUTA)	LDTP01075	10.85	LDD2054
Ubiquinol-cytochrome c reductase complex assembly factor 6 (UQCC6)	LDTP15067	7.26	LDD2054
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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

LDD2054

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