Details of the Probe

General Information of Probe

Probe ID	LDPC0218
Probe Name	CA
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	496.523
	Lipid-water partition coefficient (xlogp)	3.9862
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	9
Chemical Identifiers	Formula C28H24N4O5 Canonical SMILES C#CCCC1(CCC(=O)OC2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)N=N1 InChI InChI=1S/C28H24N4O5/c1-3-5-11-27(30-31-27)12-10-23(33)37-28(4-2)20-14-22-24-18(13-17-8-6-7-9-21(17)29-24)15-32(22)25(34)19(20)16-36-26(28)35/h1,6-9,13-14H,4-5,10-12,15-16H2,2H3/t28-/m0/s1 InChIKey NZSGPEBAOFLNMD-NDEPHWFRSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

2 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Poly [ADP-ribose] polymerase 1 (PARP1)	LDTP02375	1.85	LDD0419
Sialic acid synthase (NANS)	LDTP12473	3.79	LDD0419
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2 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Core histone macro-H2A.1 (MACROH2A1)	LDTP01195	2.12	LDD0419
Stress-induced-phosphoprotein 1 (STIP1)	LDTP03619	4.47	LDD0419
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Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0164	Camptothecin	50 uM		Human invasive breast carcinoma cell lysate (MCF-7)	[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

5 uM

Quantitative Method

SILAC

Competitor Name

Camptothecin

Competitor Concentration

50 uM

In Vitro Experiment Model

Model Type

Cell lysate

Derived Tissue

Breast

Disease Model

Invasive breast carcinoma [ICD-11:2C60]

Model Name

Human invasive breast carcinoma cell lysate (MCF-7)

Interaction Atlas ID

LDD0419

References

1	Expanding the "minimalist" small molecule tagging approach to different bioactive compounds. Org Biomol Chem. 2019 Mar 13;17(11):3010-3017. doi: 10.1039/c8ob03175d.