Details of the Probe

General Information of Probe

Probe ID
LDPC0113
Probe Name
Kambe_8
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 401.474
Lipid-water partition coefficient (xlogp) 2.9845
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H23N7O
Canonical SMILES
C#CCNC(c1ccc(OCCC2(C)N=N2)cc1)c1nnnn1Cc1ccccc1
InChI
InChI=1S/C22H23N7O/c1-3-14-23-20(21-24-27-28-29(21)16-17-7-5-4-6-8-17)18-9-11-19(12-10-18)30-15-13-22(2)25-26-22/h1,4-12,20,23H,13-16H2,2H3
InChIKey
UJOIGXXRXYGDFM-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

8 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 2.15  LDD0131 
Oxidized purine nucleoside triphosphate hydrolase (NUDT1) LDTP03816 2.13  LDD0131 
Prostaglandin reductase 1 (PTGR1) LDTP06227 3.77  LDD0131 
Prostaglandin reductase 2 (PTGR2) LDTP08979 3.84  LDD0131 
Prostaglandin reductase 3 (PTGR3) LDTP15422 3.78  LDD0124 
Retinaldehyde dehydrogenase 3 (ALDH1A3) LDTP04134 9.04  LDD0131 
Sepiapterin reductase (SPR) LDTP03730 2.85  LDD0131 
Thioredoxin reductase 1, cytoplasmic (TXNRD1) LDTP06658 6.92  LDD0124 
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⏷ Show the Full List of 8 Enzyme
1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Voltage-dependent anion-selective channel protein 2 (VDAC2) LDTP04071 3.46  LDD0131 
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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 2.38  LDD0131 
Protein CutA (CUTA) LDTP01075 10.57  LDD0124 
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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]
 LDCM0075  kambe_cp62 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_cp3
 Competitor Info 
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
 LDD0124 
Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
10 uM
Quantitative Method
SILAC
Competitor Name
kambe_cp62
 Competitor Info 
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
 LDD0131 
Download The Altas

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.