Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0150
Competitor Name
Hoch_cp18
Synonyms
compound 18 [PMID: 32330443]; GTPL11157; (E)-4-(8-hydroxy-2,2-dimethyl-4,7-dioxo-1,2,5,7-tetrahydro-1,5-methanofuro[2,3-d]xanthen-3a(4H)-yl)-2-methylbut-2-en-1-yl nicotinate
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 501.5
Lipid-water partition coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C29H27NO7
IUPAC Name
[(E)-4-(8-hydroxy-17,17-dimethyl-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraen-15-yl)-2-methylbut-2-enyl] pyridine-3-carboxylate
Canonical SMILES
CC(=CCC12C(=O)C3CC(C14C(=C3)C(=O)C5=C(C=CC=C5O4)O)C(O2)(C)C)COC(=O)C6=CN=CC=C6
InChI
InChI=1S/C29H27NO7/c1-16(15-35-26(34)17-6-5-11-30-14-17)9-10-28-25(33)18-12-19-24(32)23-20(31)7-4-8-21(23)36-29(19,28)22(13-18)27(2,3)37-28/h4-9,11-12,14,18,22,31H,10,13,15H2,1-3H3/b16-9+
InChIKey
ZSOFJUIAJLLJBK-CXUHLZMHSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

ABPP Probe
Click To Hide/Show 1 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
IPM
 Probe Info  		10 uM Human invasive breast carcinoma cell lysate (MCF-7) [1]

Target(s) List of this Competitor

6 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
2-amino-3-ketobutyrate coenzyme A ligase, mitochondrial (GCAT) LDTP01268 5.04  LDD0380 
Glucose-6-phosphatase 3 (G6PC3) LDTP11243 2.45  LDD0380 
Glutathione S-transferase 3, mitochondrial (MGST3) LDTP00464 6.69  LDD0380 
Probable ATP-dependent RNA helicase DDX23 (DDX23) LDTP11248 3.45  LDD0380 
Serine palmitoyltransferase small subunit B (SPTSSB) LDTP09216 2.39  LDD0380 
Xyloside xylosyltransferase 1 (XXYLT1) LDTP09053 2.15  LDD0380 
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⏷ Show the Full List of 6 Enzyme
2 Transporter and channel Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Heat shock protein HSP 90-beta (HSP90AB1) LDTP02262 4.50  LDD0380 
Translocator protein (TSPO) LDTP03546 3.26  LDD0380 
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1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Cysteine and histidine-rich domain-containing protein 1 (CHORDC1) LDTP13269 4.01  LDD0380 
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Full Information of The Labelling Profiles of This Competitor

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 Hoch_cp18
Competitor Concentration 3 uM
In Vitro Experiment Model Model Type
Cell lysate
Derived Tissue
Breast
Disease Model Invasive breast carcinoma [ICD-11:2C60]
Model Name Human invasive breast carcinoma cell lysate (MCF-7)
Interaction Atlas ID  LDD0380  Download The Altas

References

1 Combined Omics Approach Identifies Gambogic Acid and Related Xanthones as Covalent Inhibitors of the Serine Palmitoyltransferase Complex. Cell Chem Biol. 2020 May 21;27(5):586-597.e12. doi: 10.1016/j.chembiol.2020.03.008. Epub 2020 Apr 23.