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BDBM50012586

E3L043725
Internal ID: BDB043725
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043725/BDB043725.sdf
Basic Properties
Compound ID
E3L043725
Internal ID
BDB043725
Molecular formula
C31H32Cl2F2N6O2
Molecular weight
629.539000
Exact mass
628.193186
XLogP
7.7956
TPSA
111.8600
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
SMUUKZTVPGSBEE-UHFFFAOYSA-N
SMILES
Nc1nnc(-c2nc(C3CCCCC3)n(-c3c(CC(=O)NC4CCCCC4)ccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1
Aliases
BDBM50012586 (preferred) 2-[2-[4-(5-amino-1,3,4-oxadiazol-2-yl)-5-(3-chloro-4-fluorophenyl)-2-cyclohexylimidazol-1-yl]-4-chloro-3-fluorophenyl]-N-cyclohexylacetamide (source_name) BDBM50012586 (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:BDBM50012586 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50012586 Open - 10.1016/j.bmcl.2014.03.039 PMID: 24704029
PubChem CID67034825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nnc(-c2nc(C3CCCCC3)n(-c3c(CC(=O)NC4CCCCC4)ccc(Cl)c3F)c2-c2ccc(F)c(Cl)c2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043725/BDB043725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043725/BDB043725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043725/BDB043725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043725/BDB043725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043725/BDB043725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50012586 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2014.03.039
PMID: 24704029 		1