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BDBM50432653

E3L055886
Internal ID: BDB055886
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055886/BDB055886.sdf
Basic Properties
Compound ID
E3L055886
Internal ID
BDB055886
Molecular formula
C25H23Br2NO3
Molecular weight
545.271000
Exact mass
543.004468
XLogP
6.1025
TPSA
38.7700
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2100.00000000 nM
1 activity record(s) imported
InChIKey
FCOPQZKTHYVUEK-VXNXHJTFSA-N
SMILES
COc1cccc(C[C@@H]2O[C@@H](c3ccc(Br)cc3)[C@@H](c3ccc(Br)cc3)N(C)C2=O)c1
Aliases
BDBM50432653 (preferred) (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(3-methoxyphenyl)methyl]-4-methylmorpholin-3-one (source_name) BDBM50432653 (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:BDBM50432653 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432653 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID71663336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C[C@@H]2O[C@@H](c3ccc(Br)cc3)[C@@H](c3ccc(Br)cc3)N(C)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055886/BDB055886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055886/BDB055886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055886/BDB055886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055886/BDB055886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055886/BDB055886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432653 IC50 2100 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1