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BDBM50433562

E3L055917
Internal ID: BDB055917
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055917/BDB055917.sdf
Basic Properties
Compound ID
E3L055917
Internal ID
BDB055917
Molecular formula
C32H34Cl2N4O4
Molecular weight
609.554000
Exact mass
608.195711
XLogP
6.6181
TPSA
74.6800
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
IYDMGGPKSVWQRT-UHFFFAOYSA-N
SMILES
COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1
Aliases
BDBM50433562 (preferred) 1-[4-[4,5-Bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone (source_name) BDBM50433562 (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:BDBM50433562 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433562 Open - 10.1016/j.bmcl.2013.03.034; 10.1016/j.ejmech.2018.08.099 PMID: 23541651; 30199707
PubChem CID10008863 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)N2C(=O)N2CCN(C(C)=O)CC2)c(OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055917/BDB055917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055917/BDB055917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055917/BDB055917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055917/BDB055917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055917/BDB055917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50433562 IC50 100 nM High DOI: 10.1016/j.bmcl.2013.03.034
PMID: 23541651 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50433562 IC50 260 nM Moderate DOI: 10.1016/j.ejmech.2018.08.099
PMID: 30199707 		1