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Ethyl 3,5-dibenzylidene-4-oxopiperidine-1-carboxylate

E3L002272
Internal ID: BDB002272
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002272/BDB002272.sdf
Basic Properties
Compound ID
E3L002272
Internal ID
BDB002272
Molecular formula
C22H21NO3
Molecular weight
347.414000
Exact mass
347.152144
XLogP
4.1948
TPSA
46.6100
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 610.00000000 nM
3 activity record(s) imported
InChIKey
DJIOYGAIBLADNB-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1
Aliases
BDBM43479 (preferred) Ethyl 3,5-dibenzylidene-4-oxopiperidine-1-carboxylate (source_name) BDBM43479 (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:BDBM43479 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43479 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID364404 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002272/BDB002272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002272/BDB002272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002272/BDB002272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002272/BDB002272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002272/BDB002272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43479 EC50 610 nM Moderate DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43479 EC50 1940 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43479 EC50 790 nM Moderate DOI: 10.7270/Q2G73C3D 1