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Helenalin

E3L002277
Internal ID: BDB002277
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002277/BDB002277.sdf
Basic Properties
Compound ID
E3L002277
Internal ID
BDB002277
Molecular formula
C15H18O4
Molecular weight
262.305000
Exact mass
262.120509
XLogP
1.2463
TPSA
63.6000
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
19 / 3
Activity summary
EC50 unknown 180.00000000 nM
3 activity record(s) imported
InChIKey
ZVLOPMNVFLSSAA-XEPQRQSNSA-N
SMILES
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
Aliases
BDBM43484 (preferred) Helenalin (source_name) BDBM43484 (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:BDBM43484 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43484 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID23205 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]3C=CC(=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/BDB002277/BDB002277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002277/BDB002277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002277/BDB002277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002277/BDB002277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002277/BDB002277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43484 EC50 420 nM Moderate DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43484 EC50 1110 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43484 EC50 180 nM Moderate DOI: 10.7270/Q2G73C3D 1