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BDBM50129727

E3L046258
Internal ID: BDB046258
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046258/BDB046258.sdf
Basic Properties
Compound ID
E3L046258
Internal ID
BDB046258
Molecular formula
C25H33F3O3
Molecular weight
438.530000
Exact mass
438.238180
XLogP
7.2131
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 1
Activity summary
EC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
LLVWDWDMKXWCFT-XRYBSMBUSA-N
SMILES
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F
Aliases
BDBM50129727 (preferred) 7-[3,5-Di-tert-butyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129727 (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:BDBM50129727 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129727 Open - 10.1021/jm020340q PMID: 12801232
PubChem CID9824444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046258/BDB046258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046258/BDB046258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046258/BDB046258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046258/BDB046258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046258/BDB046258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129727 EC50 2 nM Very high DOI: 10.1021/jm020340q
PMID: 12801232 		1