Details of the Probe

General Information of Probe

Probe ID
LDPC0115
Probe Name
Kambe_24
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 409.494
Lipid-water partition coefficient (xlogp) 2.9952
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H27N7O2
Canonical SMILES
C#CCN(C(=O)CCC1(C)N=N1)C(c1ccc(OC)cc1)c1nnnn1CCCC
InChI
InChI=1S/C21H27N7O2/c1-5-7-15-28-20(22-25-26-28)19(16-8-10-17(30-4)11-9-16)27(14-6-2)18(29)12-13-21(3)23-24-21/h2,8-11,19H,5,7,12-15H2,1,3-4H3
InChIKey
HJNGEHNAJLCBMD-UHFFFAOYSA-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
Nicotinamide phosphoribosyltransferase (NAMPT) LDTP04051 2.98  LDD0133 
Prostaglandin reductase 1 (PTGR1) LDTP06227 2.94  LDD0133 
Retinaldehyde dehydrogenase 3 (ALDH1A3) LDTP04134 2.51  LDD0133 
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1 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Phosphatidylethanolamine-binding protein 1 (PEBP1) LDTP03520 4.93  LDD0126 
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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]
 LDCM0077  kambe_cp60 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
 LDD0126 
Download The Altas
  
Experiment 2 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
10 uM
Quantitative Method
SILAC
Competitor Name
kambe_cp60
 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
 LDD0133 
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.