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BDBM50012598

E3L043737
Internal ID: BDB043737
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043737/BDB043737.sdf
Basic Properties
Compound ID
E3L043737
Internal ID
BDB043737
Molecular formula
C24H20Cl2F2N4O
Molecular weight
489.353000
Exact mass
488.098223
XLogP
7.5304
TPSA
56.7400
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
WSYHJRPECYYALB-UHFFFAOYSA-N
SMILES
Cc1nnc(-c2nc(C3CCCCC3)n(-c3cccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1
Aliases
BDBM50012598 (preferred) 2-[1-(3-Chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-4-yl]-5-methyl-1,3,4-oxadiazole (source_name) BDBM50012598 (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:BDBM50012598 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012598 Open - 10.1016/j.bmcl.2014.03.039 PMID: 24704029
PubChem CID67031670 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(-c2nc(C3CCCCC3)n(-c3cccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043737/BDB043737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043737/BDB043737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043737/BDB043737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043737/BDB043737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043737/BDB043737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50012598 IC50 25 nM High DOI: 10.1016/j.bmcl.2014.03.039
PMID: 24704029 		1