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BDBM50432664

E3L055897
Internal ID: BDB055897
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055897/BDB055897.sdf
Basic Properties
Compound ID
E3L055897
Internal ID
BDB055897
Molecular formula
C26H22Cl2O3
Molecular weight
453.365000
Exact mass
452.094600
XLogP
6.9344
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
UAGBKVIPZKMMLW-BVAGGSTKSA-N
SMILES
COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC
Aliases
BDBM50432664 (preferred) (4S,5S)-3,4-bis(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one (source_name) BDBM50432664 (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:BDBM50432664 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432664 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID71717752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055897/BDB055897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055897/BDB055897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055897/BDB055897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055897/BDB055897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055897/BDB055897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432664 IC50 >30000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1