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BDBM50432660

E3L055893
Internal ID: BDB055893
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055893/BDB055893.sdf
Basic Properties
Compound ID
E3L055893
Internal ID
BDB055893
Molecular formula
C24H23Br2NO
Molecular weight
501.262000
Exact mass
499.014639
XLogP
6.5673
TPSA
12.4700
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
XHMBUTLIIFQBNB-VXNXHJTFSA-N
SMILES
CN1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
Aliases
BDBM50432660 (preferred) (2S,3R,6S)-6-benzyl-2,3-bis(4-bromophenyl)-4-methylmorpholine (source_name) BDBM50432660 (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:BDBM50432660 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432660 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID71663151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055893/BDB055893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055893/BDB055893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055893/BDB055893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055893/BDB055893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055893/BDB055893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432660 IC50 >30000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1