Details of the Probe

General Information of Probe

Probe ID	LDPC0230
Probe Name	AR-2
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	564.679
	Lipid-water partition coefficient (xlogp)	4.2983
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	2
	Hydrogen Bond Acceptor Count (hbondacc)	9
Chemical Identifiers	Formula C32H40N2O7 Canonical SMILES C#CCCC1(CCC(=O)OC2CCC3(C)C(CCC4C3C(O)C(=O)C3(C)C(c5ccc(=O)oc5)CCC43O)C2)N=N1 InChI InChI=1S/C32H40N2O7/c1-4-5-13-31(33-34-31)15-12-25(36)41-21-10-14-29(2)20(17-21)7-8-23-26(29)27(37)28(38)30(3)22(11-16-32(23,30)39)19-6-9-24(35)40-18-19/h1,6,9,18,20-23,26-27,37,39H,5,7-8,10-17H2,2-3H3/t20?,21-,22+,23?,26?,27-,29-,30-,32-/m0/s1 InChIKey WZFDVPPAJOBKIE-NXEZVMBRSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

3 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Poly [ADP-ribose] polymerase 1 (PARP1)	LDTP02375	1.69	LDD0437
Ras-related protein Rab-6B (RAB6B)	LDTP12538	2.11	LDD0437
Sodium/potassium-transporting ATPase subunit alpha-1 (ATP1A1)	LDTP02067	3.99	LDD0437
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Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0174	Arenobufagin	1000 nM		Human hepatoblastoma cells (Hep-G2)	[1]

Full Information of The Labelling Profiles of This Probe

Quantification: Probe vs (Probe+Competitor)

Experiment 1 Reporting the Labelling Profiles of This Probe

REF [1]

Probe concentration

100 nM

Quantitative Method

SILAC

Competitor Name

Arenobufagin

Competitor Concentration

1000 nM

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Liver

Disease Model

Hepatoblastoma [ICD-11:DB91]

Model Name

Human hepatoblastoma cells (Hep-G2)

Interaction Atlas ID

LDD0437

References

1	Affinity-Based Protein Profiling Reveals Cellular Targets of Photoreactive Anticancer Inhibitors. ACS Chem Biol. 2019 Dec 20;14(12):2546-2552. doi: 10.1021/acschembio.9b00784. Epub 2019 Nov 26.