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BDBM50020725

E3L044080
Internal ID: BDB044080
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044080/BDB044080.sdf
Basic Properties
Compound ID
E3L044080
Internal ID
BDB044080
Molecular formula
C32H34Cl2N4O4
Molecular weight
609.554000
Exact mass
608.195711
XLogP
6.5647
TPSA
80.0600
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
ROSNPAITVFVLCS-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2C(=O)N2CCN(CCO)CC2)c(OC(C)C)c1
Aliases
BDBM50020725 (preferred) [4,5-Bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (source_name) BDBM50020725 (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:BDBM50020725 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020725 Open - 10.1016/j.ejmech.2014.05.082 PMID: 24934571
PubChem CID90644885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)n2C(=O)N2CCN(CCO)CC2)c(OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044080/BDB044080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044080/BDB044080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044080/BDB044080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044080/BDB044080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044080/BDB044080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020725 IC50 260 nM Moderate DOI: 10.1016/j.ejmech.2014.05.082
PMID: 24934571 		1