Details of the Competitor

General Information of Competitor

Competitor ID
LDCM0174
Competitor Name
Arenobufagin
Synonyms
Arenobufagin; 464-74-4; 27R42QLM25; 12-Oxo-3-beta,11-alpha,14-trihydroxy-5-beta-bufa-20,22-dienolide; 5-[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one; 5-((3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one; Arenobufogenin; UNII-27R42QLM25; CHEMBL4086974; SCHEMBL21578402; DTXSID00963565; CHEBI:197067; GLXC-13270; HY-N0876; AKOS030526814; CS-3693; NCGC00485924-01; AC-34734; AS-76734; C20035; 3,11,14-trihydroxy-12-oxo-bufa-20,22-dienolide; 5beta-Bufa-20,22-dienolide, 3beta,11alpha,14-trihydroxy-12-oxo-; (3beta,5beta,11alpha)-3,11,14-Trihydroxy-12-oxobufa-20,22-dienolide; 5-beta-BUFA-20,22-DIENOLIDE, 12-OXO-3-beta,11-alpha,14-TRIHYDROXY-; Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo- (3-beta,5-beta,11-alpha)-; Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo-, (3beta,5beta,11alpha)-; 5-((3S,5R,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one
Structure
3D MOL 2D MOL
Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.5
Lipid-water partition coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H32O6
IUPAC Name
5-[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Canonical SMILES
CC12CCC(CC1CCC3C2C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
InChI
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1
InChIKey
JGDCRWYOMWSTFC-AZGSIFHYSA-N

The Competitor Interaction Atlas

Probe(s) Related This Competitor

PAL-AfBPP Probe
Click To Hide/Show 2 Probe Related to This Competitor
Probe Name Structure Concentration Cell-system Ref
AR-2
 Probe Info  		100 nM Human hepatoblastoma cells (Hep-G2) [1]
AR-1
 Probe Info  		100 nM Human hepatoblastoma cells (Hep-G2) [1]

Target(s) List of this Competitor

3 Enzyme Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Poly [ADP-ribose] polymerase 1 (PARP1) LDTP02375 1.69  LDD0437 
Ras-related protein Rab-6B (RAB6B) LDTP12538 2.11  LDD0437 
Sodium/potassium-transporting ATPase subunit alpha-1 (ATP1A1) LDTP02067 3.99  LDD0437 
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1 Other Competed by This Competitor
Target Name Target ID Binding Ratio Interaction ID
Sorcin (SRI) LDTP03554 1.36  LDD0439 
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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 100 nM
Quantitative Method SILAC
Competitor Name Arenobufagin
Competitor Concentration 1000 nM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Liver
Disease Model Hepatoblastoma [ICD-11:DB91]
Model Name Human hepatoblastoma cells (Hep-G2)
Interaction Atlas ID  LDD0439  Download The Altas
Quantification: Probe vs (Probe+Competitor)
  
Experiment 1 Reporting the Labelling Profiles of This Probe
REF [1]
Probe concentration 100 nM
Quantitative Method SILAC
Competitor Name Arenobufagin
Competitor Concentration 1000 nM
In Vitro Experiment Model Model Type
Living cell
Derived Tissue
Liver
Disease Model Hepatoblastoma [ICD-11:DB91]
Model Name Human hepatoblastoma cells (Hep-G2)
Interaction Atlas ID  LDD0437  Download The Altas

References

1 Affinity-Based Protein Profiling Reveals Cellular Targets of Photoreactive Anticancer Inhibitors. ACS Chem Biol. 2019 Dec 20;14(12):2546-2552. doi: 10.1021/acschembio.9b00784. Epub 2019 Nov 26.