Details of the Probe

General Information of Probe

Probe ID	LDPC0112
Probe Name	Kambe_3
Probe Type	PAL-AfBPP Probe
Structure
Structure	2D MOL
Ro5 Violations (Lipinski): 1	Molecular Weight (mw)	492.587
	Lipid-water partition coefficient (xlogp)	4.2921
	Rotatable Bond Count (rotbonds)	12
	Hydrogen Bond Donor Count (hbonddonor)	0
	Hydrogen Bond Acceptor Count (hbondacc)	9
Chemical Identifiers	Formula C28H28N8O Canonical SMILES C#CCN(Cc1ccc(OCCC2(C)N=N2)cc1)C(c1cccnc1)c1nnnn1Cc1ccccc1 InChI InChI=1S/C28H28N8O/c1-3-17-35(20-23-11-13-25(14-12-23)37-18-15-28(2)31-32-28)26(24-10-7-16-29-19-24)27-30-33-34-36(27)21-22-8-5-4-6-9-22/h1,4-14,16,19,26H,15,17-18,20-21H2,2H3 InChIKey CYJSHLKYQXVBGZ-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

7 Enzyme Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Aldo-keto reductase family 1 member C3 (AKR1C3)	LDTP03976	20.00	LDD0130
Mitochondrial-processing peptidase subunit alpha (PMPCA)	LDTP05632	3.18	LDD0130
Nicotinamide phosphoribosyltransferase (NAMPT)	LDTP04051	2.18	LDD0130
Prostaglandin reductase 1 (PTGR1)	LDTP06227	2.68	LDD0130
Proteasome subunit alpha type-6 (PSMA6)	LDTP04884	2.02	LDD0130
Retinaldehyde dehydrogenase 3 (ALDH1A3)	LDTP04134	2.29	LDD0130
Sepiapterin reductase (SPR)	LDTP03730	3.05	LDD0130
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⏷ Show the Full List of 7 Enzyme

3 Transporter and channel Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Ubiquilin-4 (UBQLN4)	LDTP12533	2.00	LDD0130
Voltage-dependent anion-selective channel protein 1 (VDAC1)	LDTP03132	3.56	LDD0130
Voltage-dependent anion-selective channel protein 2 (VDAC2)	LDTP04071	2.48	LDD0130
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2 Other Labeled by This Probe

Target Name	Target ID	Binding Site(Ratio)	Interaction ID
Large proline-rich protein BAG6 (BAG6)	LDTP04094	20.00	LDD0130
Phosphatidylethanolamine-binding protein 1 (PEBP1)	LDTP03520	2.03	LDD0130
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Competitor(s) Related To This Probe

Competitor ID	Name	Concentration		Cell-system	Ref
LDCM0074	Kambe_cp66	20 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_cp66

Competitor Concentration

20 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

LDD0130

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.