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BDBM50144803

E3L046576
Internal ID: BDB046576
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046576/BDB046576.sdf
Basic Properties
Compound ID
E3L046576
Internal ID
BDB046576
Molecular formula
C24H20F3NO3
Molecular weight
427.422000
Exact mass
427.139528
XLogP
5.0463
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
ZPUVXDSRTWJOJN-UHFFFAOYSA-N
SMILES
O=C(NCc1ccccc1C(F)(F)F)c1ccc(CC(C(=O)O)c2ccccc2)cc1
Aliases
BDBM50144803 (preferred) 2-Phenyl-3-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid (source_name) BDBM50144803 (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:BDBM50144803 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50144803 Open - 10.1021/acs.jmedchem.5b01239 PMID: 26595749
PubChem CID127042483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1ccccc1C(F)(F)F)c1ccc(CC(C(=O)O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046576/BDB046576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046576/BDB046576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046576/BDB046576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046576/BDB046576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046576/BDB046576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50144803 EC50 3000 nM Low DOI: 10.1021/acs.jmedchem.5b01239
PMID: 26595749 		1