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BDBM50432648

E3L055881
Internal ID: BDB055881
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055881/BDB055881.sdf
Basic Properties
Compound ID
E3L055881
Internal ID
BDB055881
Molecular formula
C17H15Cl2NO2
Molecular weight
336.218000
Exact mass
335.047984
XLogP
4.2644
TPSA
29.5400
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 30000.00000000 nM
2 activity record(s) imported
InChIKey
HLEJTSIQXVTYDP-SJORKVTESA-N
SMILES
CN1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1
Aliases
BDBM50432648 (preferred) (5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-4-methylmorpholin-3-one (source_name) BDBM50432648 (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:BDBM50432648 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432648 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID71663527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CO[C@@H](c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055881/BDB055881.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055881/BDB055881.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055881/BDB055881.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055881/BDB055881.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055881/BDB055881.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432648 IC50 >30000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		2 source records