< Back to small molecule database

BDBM50432658

E3L055891
Internal ID: BDB055891
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055891/BDB055891.sdf
Basic Properties
Compound ID
E3L055891
Internal ID
BDB055891
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 1000.00000000 nM
6 activity record(s) imported
InChIKey
YYVYIVSNIAMIER-ZRBLBEILSA-N
SMILES
CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
Aliases
BDBM50432658 (preferred) (2s,5r,6s)-2-Benzyl-5,6-Bis(4-Bromophenyl)-4-Methylmorpholin-3-One (source_name) BDBM50432658 (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:BDBM50432658 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432658 Open - 10.7270/Q20P1378; 10.1021/jm400293z PMID: 23597064
PubChem CID71305070 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/BDB055891/BDB055891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055891/BDB055891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055891/BDB055891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055891/BDB055891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055891/BDB055891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432658 IC50 1030 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432658 IC50 >30000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432658 IC50 4580 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432658 IC50 1000 nM Moderate DOI: 10.1021/jm400293z
PMID: 23597064 		2 source records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432658 IC50 6040 nM Low DOI: 10.7270/Q20P1378 1