< Back to small molecule database

BDBM50432663

E3L055896
Internal ID: BDB055896
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055896/BDB055896.sdf
Basic Properties
Compound ID
E3L055896
Internal ID
BDB055896
Molecular formula
C21H22Br2N2O3
Molecular weight
510.226000
Exact mass
507.999717
XLogP
5.3609
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
OKONUZXONDSDEG-MOPGFXCFSA-N
SMILES
CC(C)(C)OC(=O)N1CC(=O)N[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
Aliases
BDBM50432663 (preferred) tert-butyl (2S,3R)-2,3-bis(4-bromophenyl)-5-oxopiperazine-1-carboxylate (source_name) BDBM50432663 (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:BDBM50432663 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432663 Open - 10.1021/jm400293z PMID: 23597064
PubChem CID71720163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CC(=O)N[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/BDB055896/BDB055896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055896/BDB055896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055896/BDB055896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055896/BDB055896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055896/BDB055896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50432663 IC50 >30000 nM Low DOI: 10.1021/jm400293z
PMID: 23597064 		1