Details of the Probe

General Information of Probe

Probe ID
LDPC0048
Probe Name
MCL-2
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 687.944
Lipid-water partition coefficient (xlogp) 5.6202
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C37H57N3O7S
Canonical SMILES
[H]C12CSC(CCCCC(=O)NCCCCCCCCCCCC(=O)OC3CC(C)(O)C4([H])C3=C(C)CCC3C(=C)C(=O)OC34)C1([H])NC(=O)N2
InChI
InChI=1S/C37H57N3O7S/c1-23-18-19-25-24(2)35(43)47-34(25)32-31(23)27(21-37(32,3)45)46-30(42)17-11-9-7-5-4-6-8-10-14-20-38-29(41)16-13-12-15-28-33-26(22-48-28)39-36(44)40-33/h25-28,32-34,45H,2,4-22H2,1,3H3,(H,38,41)(H2,39,40,44)/t25-,26+,27+,28+,32-,33+,34-,37+/m0/s1
InChIKey
BYXQSTJDLYABNE-GXEYYBNCSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

4 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Electron transfer flavoprotein subunit beta (ETFB) LDTP03849 1.50  LDD0048 
Inositol monophosphatase 1 (IMPA1) LDTP03470 1.80  LDD0048 
L-xylulose reductase (DCXR) LDTP08082 3.10  LDD0048 
Phosphatidylinositol 4-kinase alpha (PI4KA) LDTP03981 1.90  LDD0048 
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1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Exocyst complex component 1 (EXOC1) LDTP12661 5.10  LDD0048 
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4 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
CCHC-type zinc finger nucleic acid binding protein (CNBP) LDTP04995 2.60  LDD0048 
Guanine nucleotide-binding protein subunit alpha-15 (GNA15) LDTP03555 2.90  LDD0048 
Protein VAC14 homolog (VAC14) LDTP05586 1.80  LDD0048 
Small ribosomal subunit protein uS2m (MRPS2) LDTP13961 6.20  LDD0048 
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Competitor(s) Related To This Probe

Competitor ID Name Concentration Cell-system Ref
 LDCM0006  Micheliolide 10 uM Human normal cell lysate (M9-ENL1) [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
LFQ
Competitor Name
Micheliolide
 Competitor Info 
Competitor Concentration
10 uM
In Vitro Experiment Model
Model Type
Cell lysate
Derived Tissue
Peripheral blood
Disease Model
Normal
Model Name
Human normal cell lysate (M9-ENL1)
Interaction Atlas ID
 LDD0048 
Download The Altas

References

1 Comprehensive Structure-Activity Profiling of Micheliolide and its Targeted Proteome in Leukemia Cells via Probe-Guided Late-Stage C-H Functionalization. ACS Cent Sci. 2021 May 26;7(5):841-857. doi: 10.1021/acscentsci.0c01624. Epub 2021 Apr 28.
Mass spectrometry data entry: PXD024455