Details of the Probe

General Information of Probe

Probe ID
LDPC0050
Probe Name
MCL-14
Probe Type
ABPP Probe
Structure
2D MOL
Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 687.944
Lipid-water partition coefficient (xlogp) 5.6218
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C37H57N3O7S
Canonical SMILES
[H]C12CSC(CCCCC(=O)NCCCCCCCCCCCC(=O)OCC3=C4CCC(C)(O)C4([H])C4OC(=O)C(=C)C4CC3)C1([H])NC(=O)N2
InChI
InChI=1S/C37H57N3O7S/c1-24-26-18-17-25(27-19-20-37(2,45)32(27)34(26)47-35(24)43)22-46-31(42)16-10-8-6-4-3-5-7-9-13-21-38-30(41)15-12-11-14-29-33-28(23-48-29)39-36(44)40-33/h26,28-29,32-34,45H,1,3-23H2,2H3,(H,38,41)(H2,39,40,44)/t26-,28+,29+,32-,33+,34-,37+/m0/s1
InChIKey
NJJBUAYFDGHQBS-MRZHUVRWSA-N

The Probe Interaction Atlas

Target(s) List of this Probe

7 Enzyme Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Adenine phosphoribosyltransferase (APRT) LDTP02220 1.60  LDD0050 
Alkyldihydroxyacetonephosphate synthase, peroxisomal (AGPS) LDTP00186 1.50  LDD0050 
Aurora kinase B (AURKB) LDTP10346 1.70  LDD0050 
Dihydrofolate reductase (DHFR) LDTP01769 3.00  LDD0050 
Probable helicase senataxin (SETX) LDTP08024 3.70  LDD0050 
S-adenosylhomocysteine hydrolase-like protein 1 (AHCYL1) LDTP00890 2.00  LDD0050 
Thioredoxin domain-containing protein 12 (TXNDC12) LDTP01707 7.00  LDD0050 
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⏷ Show the Full List of 7 Enzyme
1 Transporter and channel Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Inositol 1,4,5-trisphosphate receptor type 2 (ITPR2) LDTP06152 4.00  LDD0050 
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1 Transcription factor Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
DnaJ homolog subfamily C member 2 (DNAJC2) LDTP10891 2.80  LDD0050 
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1 Immunoglobulin Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Immunoglobulin lambda-like polypeptide 1 (IGLL1) LDTP02805 1.50  LDD0050 
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7 Other Labeled by This Probe
Target Name Target ID Binding Site(Ratio) Interaction ID
Actin-related protein 2/3 complex subunit 3 (ARPC3) LDTP00552 1.50  LDD0050 
ARF GTPase-activating protein GIT2 (GIT2) LDTP06063 5.80  LDD0050 
CCHC-type zinc finger nucleic acid binding protein (CNBP) LDTP04995 3.20  LDD0050 
Nucleolar and spindle-associated protein 1 (NUSAP1) LDTP11408 1.60  LDD0050 
Peflin (PEF1) LDTP13167 1.70  LDD0050 
UPF0488 protein C8orf33 (C8orf33) LDTP12025 5.20  LDD0050 
YLP motif-containing protein 1 (YLPM1) LDTP04290 1.90  LDD0050 
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⏷ Show the Full List of 7 Other

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
 LDD0050 
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