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BDBM50018538

E3L043981
Internal ID: BDB043981
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043981/BDB043981.sdf
Basic Properties
Compound ID
E3L043981
Internal ID
BDB043981
Molecular formula
C28H22BrF4NO3
Molecular weight
576.384000
Exact mass
575.071919
XLogP
7.2525
TPSA
46.6100
HBA / HBD
3 / 0
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LEKHCXIJMKPRPS-UHFFFAOYSA-N
SMILES
CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2F)C1=O
Aliases
BDBM50018538 (preferred) 3-benzoyl-2-(4-bromophenyl)-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one (source_name) BDBM50018538 (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:BDBM50018538 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018538 Open - 10.1016/j.bmcl.2014.04.063 PMID: 24813735
PubChem CID90644130 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043981/BDB043981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043981/BDB043981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043981/BDB043981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043981/BDB043981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043981/BDB043981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50018538 Ki >100000 nM Low DOI: 10.1016/j.bmcl.2014.04.063
PMID: 24813735 		1