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BDBM50012590

E3L043729
Internal ID: BDB043729
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043729/BDB043729.sdf
Basic Properties
Compound ID
E3L043729
Internal ID
BDB043729
Molecular formula
C22H18Cl2F2N2O2
Molecular weight
451.300000
Exact mass
450.071340
XLogP
6.8702
TPSA
55.1200
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
OKZRWZNDCUYSPD-UHFFFAOYSA-N
SMILES
O=C(O)c1nc(C2CCCCC2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
Aliases
BDBM50012590 (preferred) 1-(3-Chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxylic acid (source_name) BDBM50012590 (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:BDBM50012590 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012590 Open - 10.1016/j.bmcl.2014.03.039 PMID: 24704029
PubChem CID67954173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1nc(C2CCCCC2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043729/BDB043729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043729/BDB043729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043729/BDB043729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043729/BDB043729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043729/BDB043729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50012590 IC50 4 nM Very high DOI: 10.1016/j.bmcl.2014.03.039
PMID: 24704029 		1