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BDBM50012597

E3L043736
Internal ID: BDB043736
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043736/BDB043736.sdf
Basic Properties
Compound ID
E3L043736
Internal ID
BDB043736
Molecular formula
C22H19Cl2F2N3O
Molecular weight
450.316000
Exact mass
449.087324
XLogP
6.2709
TPSA
60.9100
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
WCIBRTOQTDTZEH-UHFFFAOYSA-N
SMILES
NC(=O)c1nc(C2CCCCC2)n(-c2cccc(Cl)c2F)c1-c1ccc(F)c(Cl)c1
Aliases
BDBM50012597 (preferred) 1-(3-Chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazole-4-carboxamide (source_name) BDBM50012597 (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:BDBM50012597 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012597 Open - 10.1016/j.bmcl.2014.03.039 PMID: 24704029
PubChem CID67032018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=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/BDB043736/BDB043736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043736/BDB043736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043736/BDB043736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043736/BDB043736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043736/BDB043736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50012597 IC50 18 nM High DOI: 10.1016/j.bmcl.2014.03.039
PMID: 24704029 		1