< Back to small molecule database

BDBM50018552

E3L043990
Internal ID: BDB043990
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043990/BDB043990.sdf
Basic Properties
Compound ID
E3L043990
Internal ID
BDB043990
Molecular formula
C33H26BrF3N2O2
Molecular weight
619.481000
Exact mass
618.112975
XLogP
8.0392
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
Ki unknown 37700.00000000 nM
1 activity record(s) imported
InChIKey
BIHOXSFRMNVXGX-BPADPFCFSA-N
SMILES
C[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1
Aliases
BDBM50018552 (preferred) 3-benzoyl-2-(4-bromophenyl)-4-[[(1R)-1-phenylethyl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one (source_name) BDBM50018552 (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:BDBM50018552 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018552 Open - 10.1016/j.bmcl.2014.04.063 PMID: 24813735
PubChem CID90644137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2)C1=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043990/BDB043990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043990/BDB043990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043990/BDB043990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043990/BDB043990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043990/BDB043990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50018552 Ki 37700 nM Low DOI: 10.1016/j.bmcl.2014.04.063
PMID: 24813735 		1