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BDBM50434288

E3L055958
Internal ID: BDB055958
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055958/BDB055958.sdf
Basic Properties
Compound ID
E3L055958
Internal ID
BDB055958
Molecular formula
C36H44Cl2N4O3
Molecular weight
651.679000
Exact mass
650.279047
XLogP
7.3125
TPSA
68.6100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
QEHAAELBCKBEBS-MPQUPPDSSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCO)CC1
Aliases
BDBM50434288 (preferred) [(4S,5R)-2-(4-tert-Butyl-2-ethoxy-phenyl)-4,5-bis-(4-chloro-phenyl)-4,5-dimethyl-4,5-dihydro-imidazol-1-yl]-[4-(2-hydroxy-ethyl)-piperazin-1-yl]-methanone (source_name) BDBM50434288 (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:BDBM50434288 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434288 Open - 10.1021/ml4000657 PMID: 24900694
PubChem CID17754846 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)N1CCN(CCO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055958/BDB055958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055958/BDB055958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055958/BDB055958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055958/BDB055958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055958/BDB055958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434288 IC50 26 nM High DOI: 10.1021/ml4000657
PMID: 24900694 		1