Details of the Probe

General Information of Probe

Probe ID
LDPC0228
Probe Name
Nap-2
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 758.694
Lipid-water partition coefficient (xlogp) 6.8376
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C41H32BrN3O5S
Canonical SMILES
C#CCCC(=O)NC(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O
InChI
InChI=1S/C41H32BrN3O5S/c1-2-3-12-36(46)44-34(25-26-13-15-28(16-14-26)38(47)27-8-5-4-6-9-27)39(48)43-23-24-45-40(49)32-11-7-10-31-35(22-21-33(37(31)32)41(45)50)51-30-19-17-29(42)18-20-30/h1,4-11,13-22,34H,3,12,23-25H2,(H,43,48)(H,44,46)
InChIKey
HKIBCRDMLWSDDF-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

5 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Actin, aortic smooth muscle (ACTA2) LDTP04999 N.A.  LDD0435 
Alpha-enolase (ENO1) LDTP02159 N.A.  LDD0435 
Eukaryotic initiation factor 4A-I (EIF4A1) LDTP04878 N.A.  LDD0435 
Putative elongation factor 1-alpha-like 3 (EEF1A1P5) LDTP15029 N.A.  LDD0435 
Tubulin alpha-1A chain (TUBA1A) LDTP07907 N.A.  LDD0435 
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3 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Desmoplakin (DSP) LDTP02815 N.A.  LDD0435 
Filamin-A (FLNA) LDTP03107 N.A.  LDD0435 
Hsp90 co-chaperone Cdc37 (CDC37) LDTP06549 N.A.  LDD0435 
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2 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Junction plakoglobin (JUP) LDTP02756 N.A.  LDD0435 
Ribonuclease inhibitor (RNH1) LDTP02656 N.A.  LDD0435 
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Full Information of The Labelling Profiles of This Probe

Quantification: AfBPP Probe vs Negative Probe
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
Probe: 10uM; negative probe:50uM
In Vitro Experiment Model
Model Type
Living cell
Derived Tissue
Breast
Disease Model
Invasive breast carcinoma [ICD-11:2C60]
Model Name
Human invasive breast carcinoma cells (MCF-7)
Note
Negative probe:CC(C)(C)C1=CC=C(C=C1)C(=O)NCCN2C(=O)C3=C4C(=C(C=C3)SC5=CC=C(C=C5)Br)C=CC=C4C2=O
Interaction Atlas ID
 LDD0435 
Download The Altas

References

1 Proteome-Wide Identification of On- and Off-Targets of Bcl-2 Inhibitors in Native Biological Systems by Using Affinity-Based Probes (AfBPs). Chembiochem. 2018 Nov 2;19(21):2312-2320. doi: 10.1002/cbic.201800380. Epub 2018 Oct 18.