Details of the Probe

General Information of Probe

Probe ID	LDPC0223
Probe Name	Hsieh_2
Synonyms	SCHEMBL23645878
Probe Type	ABPP Probe
Structure
Structure	3D MOL		2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	502.6
	Lipid-water partition coefficient (xlogp)	4.5
	Rotatable Bond Count (rotbonds)	9
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	4
Chemical Identifiers	Formula C31H26N4O3 IUPAC Name N-methyl-3-[5-[4-(4-prop-2-ynoxyphenyl)phenyl]-1-[4-(prop-2-ynoylamino)phenyl]pyrazol-3-yl]propanamide Canonical SMILES CNC(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)OCC#C)C4=CC=C(C=C4)NC(=O)C#C InChI InChI=1S/C31H26N4O3/c1-4-20-38-28-17-10-23(11-18-28)22-6-8-24(9-7-22)29-21-26(14-19-31(37)32-3)34-35(29)27-15-12-25(13-16-27)33-30(36)5-2/h1-2,6-13,15-18,21H,14,19-20H2,3H3,(H,32,37)(H,33,36) InChIKey PBZVMJKEJBZODL-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

9 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Alpha-enolase (ENO1)	LDTP02159	N.A.	LDD0425
ATP-citrate synthase (ACLY)	LDTP04561	N.A.	LDD0425
Citrate synthase, mitochondrial (CS)	LDTP01205	N.A.	LDD0425
L-lactate dehydrogenase A chain (LDHA)	LDTP01766	N.A.	LDD0425
Malate dehydrogenase, mitochondrial (MDH2)	LDTP03908	N.A.	LDD0425
Malonate--CoA ligase ACSF3, mitochondrial (ACSF3)	LDTP06848	N.A.	LDD0425
Phosphoenolpyruvate carboxykinase [GTP], mitochondrial (PCK2)	LDTP06638	N.A.	LDD0425
Phosphoglycerate kinase 1 (PGK1)	LDTP01787	N.A.	LDD0425
Pyruvate kinase PKM (PKM)	LDTP02733	N.A.	LDD0425
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⏷ Show the Full List of 9 Enzyme

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs DMSO

Experiment 1 Reporting the Labelling Profiles of This Probe

REF [1]

Probe concentration

1 uM

Quantitative Method

SILAC

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Lung

Disease Model

Lung adenocarcinoma [ICD-11:2C25]

Model Name

Human lung adenocarcinoma cells (PC-9)

Interaction Atlas ID

LDD0425

References

1	Development of Novel Irreversible Pyruvate Kinase M2 Inhibitors. J Med Chem. 2019 Sep 26;62(18):8497-8510. doi: 10.1021/acs.jmedchem.9b00763. Epub 2019 Sep 16.