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BDBM50144802

E3L046575
Internal ID: BDB046575
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046575/BDB046575.sdf
Basic Properties
Compound ID
E3L046575
Internal ID
BDB046575
Molecular formula
C26H24F3NO3
Molecular weight
455.476000
Exact mass
455.170828
XLogP
5.5248
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
FOQHPXVXFPHZJP-UHFFFAOYSA-N
SMILES
CCOC(=O)C(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccccc1
Aliases
BDBM50144802 (preferred) Ethyl 2-phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoate (source_name) BDBM50144802 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50144802 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144802 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127042482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046575/BDB046575.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046575/BDB046575.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046575/BDB046575.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046575/BDB046575.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046575/BDB046575.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144802 EC50 2000 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1