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BDBM50382114

E3L054624
Internal ID: BDB054624
Activity data available Local docking-ready structure
Dock with O15151
Structure
/e3_file/ligand_db/generated/BDB054624/BDB054624.sdf
Basic Properties
Compound ID
E3L054624
Internal ID
BDB054624
Molecular formula
C26H26ClN3O
Molecular weight
431.967000
Exact mass
431.176440
XLogP
5.6656
TPSA
53.0700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 70000.00000000 nM
1 activity record(s) imported
InChIKey
MHEKRKYUGZKZOH-UHFFFAOYSA-N
SMILES
COc1ccc(Cn2c(C)nc(Cc3ccc(N)cc3)c2Cc2ccc(Cl)cc2)cc1
Aliases
BDBM50382114 (preferred) 4-[[5-[(4-Chlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2-methylimidazol-4-yl]methyl]aniline (source_name) BDBM50382114 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50382114 medium
; target=Protein Mdm4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382114 Open - 10.1016/j.bmcl.2012.03.083 PMID: 22507962
PubChem CID70696176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2c(C)nc(Cc3ccc(N)cc3)c2Cc2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054624/BDB054624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054624/BDB054624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054624/BDB054624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054624/BDB054624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054624/BDB054624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50382114 IC50 70000 nM Low DOI: 10.1016/j.bmcl.2012.03.083
PMID: 22507962 		1