< Back to small molecule database

BDBM50432657

E3L055890
Internal ID: BDB055890
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055890/BDB055890.sdf
Basic Properties
Compound ID
E3L055890
Internal ID
BDB055890
Molecular formula
C24H21Br2NO2
Molecular weight
515.245000
Exact mass
512.993903
XLogP
6.0939
TPSA
29.5400
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1960.00000000 nM
6 activity record(s) imported
InChIKey
YYVYIVSNIAMIER-XPWALMASSA-N
SMILES
CN1C(=O)[C@@H](Cc2ccccc2)O[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
Aliases
BDBM50432657 (preferred) (2R,5S,6R)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one (source_name) BDBM50432657 (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:BDBM50432657 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432657 Open - 10.7270/Q20P1378; 10.1021/jm400293z PMID: 23597064
PubChem CID71663332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[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/BDB055890/BDB055890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055890/BDB055890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055890/BDB055890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055890/BDB055890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055890/BDB055890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432657 IC50 >100000 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432657 IC50 17200 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432657 IC50 15800 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432657 IC50 1960 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432657 IC50 21900 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432657 IC50 >30000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1