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BDBM50434282

E3L055953
Internal ID: BDB055953
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055953/BDB055953.sdf
Basic Properties
Compound ID
E3L055953
Internal ID
BDB055953
Molecular formula
C40H52Cl2N4O4S
Molecular weight
755.853000
Exact mass
754.308633
XLogP
8.5351
TPSA
82.5200
HBA / HBD
6 / 0
Rotatable bonds
11
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 2163.00000000 nM
1 activity record(s) imported
InChIKey
JSZMEICPYDYNJQ-IOLBBIBUSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@@](CC)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
Aliases
BDBM50434282 (preferred) [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-diethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (source_name) BDBM50434282 (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:BDBM50434282 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434282 Open - 10.1021/ml4000657 PMID: 24900694
PubChem CID59595061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](CC)(c2ccc(Cl)cc2)[C@@](CC)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055953/BDB055953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055953/BDB055953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055953/BDB055953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055953/BDB055953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055953/BDB055953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434282 IC50 2163 nM Low DOI: 10.1021/ml4000657
PMID: 24900694 		1