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BDBM50266942

E3L050417
Internal ID: BDB050417
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050417/BDB050417.sdf
Basic Properties
Compound ID
E3L050417
Internal ID
BDB050417
Molecular formula
C25H24Cl2N2O2
Molecular weight
455.385000
Exact mass
454.121483
XLogP
6.6216
TPSA
42.8500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
YRGSRFXZNYCJNK-UHFFFAOYSA-N
SMILES
COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c(OC(C)C)c1
Aliases
BDBM50266942 (preferred) 4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole (source_name) BDBM50266942 (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:BDBM50266942 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266942 Open - 10.1016/j.bmcl.2008.07.114 PMID: 18752944
PubChem CID10173806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2)c(OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050417/BDB050417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050417/BDB050417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050417/BDB050417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050417/BDB050417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050417/BDB050417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50266942 IC50 90 nM High DOI: 10.1016/j.bmcl.2008.07.114
PMID: 18752944 		1