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BDBM50434281

E3L055952
Internal ID: BDB055952
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055952/BDB055952.sdf
Basic Properties
Compound ID
E3L055952
Internal ID
BDB055952
Molecular formula
C37H46Cl2N4O4S
Molecular weight
713.772000
Exact mass
712.261682
XLogP
7.5808
TPSA
82.5200
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 232.00000000 nM
1 activity record(s) imported
InChIKey
HJAIBUOZTNJPKT-GOJCVTOHSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
Aliases
BDBM50434281 (preferred) [(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazol-3-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (source_name) BDBM50434281 (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:BDBM50434281 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434281 Open - 10.1021/ml4000657 PMID: 24900694
PubChem CID58894294 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@@H](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/BDB055952/BDB055952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055952/BDB055952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055952/BDB055952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055952/BDB055952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055952/BDB055952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434281 IC50 232 nM Moderate DOI: 10.1021/ml4000657
PMID: 24900694 		1