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BDBM50018536

E3L043979
Internal ID: BDB043979
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043979/BDB043979.sdf
Basic Properties
Compound ID
E3L043979
Internal ID
BDB043979
Molecular formula
C30H27BrF3NO4
Molecular weight
602.447000
Exact mass
601.107555
XLogP
7.5121
TPSA
55.8400
HBA / HBD
4 / 0
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 720.00000000 nM
1 activity record(s) imported
InChIKey
YTQCEGJVVHJZMR-UHFFFAOYSA-N
SMILES
CCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
Aliases
BDBM50018536 (preferred) 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one (source_name) BDBM50018536 (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:BDBM50018536 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018536 Open - 10.1016/j.bmcl.2014.04.063 PMID: 24813735
PubChem CID90644128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043979/BDB043979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043979/BDB043979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043979/BDB043979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043979/BDB043979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043979/BDB043979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50018536 Ki 720 nM Moderate DOI: 10.1016/j.bmcl.2014.04.063
PMID: 24813735 		1