< Back to small molecule database

BDBM50018534

E3L043977
Internal ID: BDB043977
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043977/BDB043977.sdf
Basic Properties
Compound ID
E3L043977
Internal ID
BDB043977
Molecular formula
C32H31BrF3NO4
Molecular weight
630.501000
Exact mass
629.138855
XLogP
8.2907
TPSA
55.8400
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 4
Activity summary
Ki unknown 1370.00000000 nM
1 activity record(s) imported
InChIKey
DDGLEKLITDIHCD-UHFFFAOYSA-N
SMILES
CC(C)OC1=C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)N(Cc2ccc(C(F)(F)F)cc2OC(C)(C)C)C1=O
Aliases
BDBM50018534 (preferred) 3-benzoyl-2-(4-bromophenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one (source_name) BDBM50018534 (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:BDBM50018534 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018534 Open - 10.1016/j.bmcl.2014.04.063 PMID: 24813735
PubChem CID90644126 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)cc2OC(C)(C)C)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043977/BDB043977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043977/BDB043977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043977/BDB043977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043977/BDB043977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043977/BDB043977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50018534 Ki 1370 nM Low DOI: 10.1016/j.bmcl.2014.04.063
PMID: 24813735 		1