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BDBM50085548

E3L045532
Internal ID: BDB045532
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045532/BDB045532.sdf
Basic Properties
Compound ID
E3L045532
Internal ID
BDB045532
Molecular formula
C19H19F3O4
Molecular weight
368.351000
Exact mass
368.123544
XLogP
4.8367
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 10400.00000000 nM
1 activity record(s) imported
InChIKey
PHBHQFDEPQQVCZ-KRWDZBQOSA-N
SMILES
CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
Aliases
BDBM50085548 (preferred) (3S)-3-ethoxy-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (source_name) BDBM50085548 (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:BDBM50085548 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50085548 Open - 10.1021/ml500391n PMID: 25815144
PubChem CID45107476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045532/BDB045532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045532/BDB045532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045532/BDB045532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045532/BDB045532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045532/BDB045532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085548 EC50 10400 nM Low DOI: 10.1021/ml500391n
PMID: 25815144 		1