Details of the Probe

General Information of Probe

Probe ID
LDPC0143
Probe Name
CHEMBL5092326
Synonyms
CHEMBL5092326
Probe Type
PAL-AfBPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 625.7
Lipid-water partition coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C31H43N7O7
IUPAC Name
(2S)-2-azido-N-[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanamide
Canonical SMILES
CC1(N=N1)CCC(=O)NCCCCC(C(=O)NCCC(CC2=CC(=C(C=C2)OC)O)C3=CC(=C(C(=C3)OC)OC)OC)N=[N+]=[N-]
InChI
InChI=1S/C31H43N7O7/c1-31(36-37-31)13-11-28(40)33-14-7-6-8-23(35-38-32)30(41)34-15-12-21(16-20-9-10-25(42-2)24(39)17-20)22-18-26(43-3)29(45-5)27(19-22)44-4/h9-10,17-19,21,23,39H,6-8,11-16H2,1-5H3,(H,33,40)(H,34,41)/t21?,23-/m0/s1
InChIKey
SGYIZZWETQFYIC-YANBTOMASA-N

The Probe Interaction Atlas

Target(s) List of this Probe

1 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Pyruvate carboxylase, mitochondrial (PC) LDTP02576 N.A.  LDD0216 
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Full Information of The Labelling Profiles of This Probe

Other data
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration
20 uM
Quantitative Method
LFQ
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
 LDD0216 
Download The Altas

References

1 Identification of Pyruvate Carboxylase as the Cellular Target of Natural Bibenzyls with Potent Anticancer Activity against Hepatocellular Carcinoma via Metabolic Reprogramming. J Med Chem. 2022 Jan 13;65(1):460-484. doi: 10.1021/acs.jmedchem.1c01605. Epub 2021 Dec 21.