Details of the Probe

General Information of Probe

Probe ID
LDPC0217
Probe Name
EN
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 524.581
Lipid-water partition coefficient (xlogp) 5.0545
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C29H28N6O4
Canonical SMILES
C#CCCC1(CCC(=O)Nc2ccccc2NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)N=N1
InChI
InChI=1S/C29H28N6O4/c1-2-3-15-29(34-35-29)16-14-26(36)32-24-8-4-5-9-25(24)33-27(37)23-12-10-21(11-13-23)19-31-28(38)39-20-22-7-6-17-30-18-22/h1,4-13,17-18H,3,14-16,19-20H2,(H,31,38)(H,32,36)(H,33,37)
InChIKey
QRLLLXVYBOECNO-UHFFFAOYSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

6 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Adenosine kinase (ADK) LDTP04689 1.82  LDD0418 
Chromodomain-helicase-DNA-binding protein 3 (CHD3) LDTP05676 3.29  LDD0418 
Cullin-4B (CUL4B) LDTP05950 1.97  LDD0418 
DNA primase large subunit (PRIM2) LDTP04273 1.51  LDD0418 
Phenylalanine--tRNA ligase beta subunit (FARSB) LDTP12586 2.09  LDD0418 
Uridine 5'-monophosphate synthase (UMPS) LDTP02548 1.61  LDD0418 
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⏷ Show the Full List of 6 Enzyme
4 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Exportin-T (XPOT) LDTP00810 1.55  LDD0418 
Kinesin-1 heavy chain (KIF5B) LDTP03664 1.55  LDD0418 
Nucleoprotein TPR (TPR) LDTP02612 1.51  LDD0418 
Sideroflexin-1 (SFXN1) LDTP12090 2.19  LDD0418 
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1 Transcription factor Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
SWI/SNF complex subunit SMARCC1 (SMARCC1) LDTP09932 1.60  LDD0418 
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3 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Cleavage and polyadenylation specificity factor subunit 7 (CPSF7) LDTP08922 1.51  LDD0418 
Perilipin-3 (PLIN3) LDTP01021 1.71  LDD0418 
Serpin B6 (SERPINB6) LDTP03719 2.46  LDD0418 
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Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0163  Entinostat 50 uM Human hepatoblastoma cell lysate (Hep-G2) [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
5 uM
Quantitative Method
SILAC
Competitor Name
Entinostat
 Competitor Info 
Competitor Concentration
50 uM
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Liver
Disease Model
Hepatoblastoma [ICD-11:DB91]
Model Name
Human hepatoblastoma cell lysate (Hep-G2)
Interaction Atlas ID
 LDD0418 
Download The Altas

References

1 Expanding the "minimalist" small molecule tagging approach to different bioactive compounds. Org Biomol Chem. 2019 Mar 13;17(11):3010-3017. doi: 10.1039/c8ob03175d.