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BDBM50434280

E3L055951
Internal ID: BDB055951
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055951/BDB055951.sdf
Basic Properties
Compound ID
E3L055951
Internal ID
BDB055951
Molecular formula
C34H38Cl2N4O3
Molecular weight
621.609000
Exact mass
620.232096
XLogP
7.1344
TPSA
74.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
ZZRODNWWALHZAJ-SZAHLOSFSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1
Aliases
BDBM50434280 (preferred) 4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one (source_name) BDBM50434280 (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:BDBM50434280 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434280 Open - 10.1021/ml4000657 PMID: 24900694
PubChem CID71655426 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@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCNC(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055951/BDB055951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055951/BDB055951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055951/BDB055951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055951/BDB055951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055951/BDB055951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434280 IC50 52 nM High DOI: 10.1021/ml4000657
PMID: 24900694 		1