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2,3-Epoxy-helenalin

E3L002278
Internal ID: BDB002278
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002278/BDB002278.sdf
Basic Properties
Compound ID
E3L002278
Internal ID
BDB002278
Molecular formula
C15H18O5
Molecular weight
278.304000
Exact mass
278.115424
XLogP
0.4575
TPSA
76.1300
HBA / HBD
5 / 1
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
EC50 unknown 11620.00000000 nM
1 activity record(s) imported
InChIKey
QVBODYCYOLPPMA-NNIVYTCXSA-N
SMILES
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C4OC4C(=O)[C@@]3(C)[C@@H](O)[C@H]12
Aliases
BDBM43485 (preferred) 2,3-Epoxy-helenalin (source_name) BDBM43485 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43485 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43485 Open - 10.7270/Q21J984Z
PubChem CID16745538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C4OC4C(=O)[C@@]3(C)[C@@H](O)[C@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002278/BDB002278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002278/BDB002278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002278/BDB002278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002278/BDB002278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002278/BDB002278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43485 EC50 11620 nM Low DOI: 10.7270/Q21J984Z 1