Details of the Probe

General Information of Probe

Probe ID	LDPC0118
Probe Name	Kambe_55
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	430.472
	Lipid-water partition coefficient (xlogp)	2.4252
	Rotatable Bond Count (rotbonds)	8
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	10
Chemical Identifiers	Formula C22H22N8O2 Canonical SMILES C#CCN(CCC1(C)N=N1)C(c1cccnc1)c1nnnn1-c1ccc2c(c1)OCCO2 InChI InChI=1S/C22H22N8O2/c1-3-10-29(11-8-22(2)25-26-22)20(16-5-4-9-23-15-16)21-24-27-28-30(21)17-6-7-18-19(14-17)32-13-12-31-18/h1,4-7,9,14-15,20H,8,10-13H2,2H3 InChIKey LPGXAOXQYXWXCB-UHFFFAOYSA-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
dCTP pyrophosphatase 1 (DCTPP1)	LDTP12013	12.93	LDD0129
Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (HADH)	LDTP06645	6.94	LDD0129
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5 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Neudesin (NENF)	LDTP13630	3.23	LDD0129
Tubulin beta-2B chain (TUBB2B)	LDTP11277	3.04	LDD0129
Tubulin beta-3 chain (TUBB3)	LDTP05904	3.05	LDD0129
Tubulin beta-4B chain (TUBB4B)	LDTP05076	3.10	LDD0129
Tubulin beta-6 chain (TUBB6)	LDTP11233	3.09	LDD0129
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Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0073	Kambe_cp3	10 uM		Human prostate carcinoma cells (PC-3)	[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

10 uM

Quantitative Method

SILAC

Competitor Name

Kambe_cp3

Competitor Concentration

10 uM

In Vitro Experiment Model

Model Type

Living cell

Derived Tissue

Prostate

Disease Model

Prostate carcinoma [ICD-11:2C82]

Model Name

Human prostate carcinoma cells (PC-3)

Interaction Atlas ID

LDD0129

References

1	Mapping the protein interaction landscape for fully functionalized small-molecule probes in human cells. J Am Chem Soc. 2014 Jul 30;136(30):10777-82. doi: 10.1021/ja505517t. Epub 2014 Jul 21.