Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0122
Competitor Name
Cepafungin 1
Synonyms
(2E,4E)-N-[(2S,3R)-3-Hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 534.7
Lipid-water partition coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H46N4O6
IUPAC Name
(2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-11-methyldodeca-2,4-dienamide
Canonical SMILES
CC1C=CC(=O)NCCC(CC(C(=O)N1)NC(=O)C(C(C)O)NC(=O)C=CC=CCCCCCC(C)C)O
InChI
InChI=1S/C28H46N4O6/c1-19(2)12-10-8-6-5-7-9-11-13-25(36)32-26(21(4)33)28(38)31-23-18-22(34)16-17-29-24(35)15-14-20(3)30-27(23)37/h7,9,11,13-15,19-23,26,33-34H,5-6,8,10,12,16-18H2,1-4H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/b9-7+,13-11+,15-14+/t20-,21+,22-,23-,26-/m0/s1
InChIKey
SVHNVAFCZJDSIW-IDTDGXCSSA-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
Cep-alkyne
 Probe Info  		10 uM Human plasma cell myeloma cells (RPMI-8226) [1]

Target(s) List of this Competitor

5 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Proteasome subunit alpha type-5 (PSMA5) LDTP03413 2.42  LDD0284 
Proteasome subunit beta type-1 (PSMB1) LDTP03060 2.14  LDD0284 
Proteasome subunit beta type-10 (PSMB10) LDTP03893 3.27  LDD0284 
Proteasome subunit beta type-2 (PSMB2) LDTP04285 2.14  LDD0284 
Proteasome subunit beta type-5 (PSMB5) LDTP03419 6.62  LDD0284 
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Full Information of The Labelling Profiles of This Competitor

Cep-alkyne
 Probe Info 
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 Cepafungin 1
Competitor Concentration 100 nM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Peripheral blood
Disease Model Plasma cell myeloma [ICD-11:2A83]
Model Name Human plasma cell myeloma cells (RPMI-8226)
Interaction Atlas ID  LDD0284  Download The Altas

References

1 Concise Chemoenzymatic Total Synthesis and Identification of Cellular Targets of Cepafungin I. Cell Chem Biol. 2020 Oct 15;27(10):1318-1326.e18. doi: 10.1016/j.chembiol.2020.07.012. Epub 2020 Aug 6.