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BDBM43491

E3L002284
Internal ID: BDB002284
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002284/BDB002284.sdf
Basic Properties
Compound ID
E3L002284
Internal ID
BDB002284
Molecular formula
C25H28O8
Molecular weight
456.491000
Exact mass
456.178418
XLogP
3.8045
TPSA
81.6800
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 220.00000000 nM
3 activity record(s) imported
InChIKey
WDUOPQZLRWPGTF-ZEELXFFVSA-N
SMILES
COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
Aliases
BDBM43491 (preferred) (3E,5E)-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]oxan-4-one (source_name) BDBM43491 (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:BDBM43491 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43491 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5703458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002284/BDB002284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002284/BDB002284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002284/BDB002284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002284/BDB002284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002284/BDB002284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43491 EC50 648330 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43491 EC50 181850 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43491 EC50 220 nM Moderate DOI: 10.7270/Q2G73C3D 1