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BDBM50135458

E3L046465
Internal ID: BDB046465
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046465/BDB046465.sdf
Basic Properties
Compound ID
E3L046465
Internal ID
BDB046465
Molecular formula
C25H32F4O3
Molecular weight
456.520000
Exact mass
456.228758
XLogP
7.5103
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 1
Activity summary
EC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
RMHYEVXCHZYYBT-WEMQTCASSA-N
SMILES
CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O
Aliases
BDBM50135458 (preferred) (2E,4E,6E)-7-[3,5-Di-tert-butyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-6-fluoro-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50135458 (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:BDBM50135458 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135458 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID9868664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F)=C\C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046465/BDB046465.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046465/BDB046465.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046465/BDB046465.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046465/BDB046465.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046465/BDB046465.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135458 EC50 30 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135458 EC50 12 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1