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BDBM50135451

E3L046458
Internal ID: BDB046458
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046458/BDB046458.sdf
Basic Properties
Compound ID
E3L046458
Internal ID
BDB046458
Molecular formula
C22H25F5O3
Molecular weight
432.429000
Exact mass
432.172386
XLogP
6.8532
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 1
Activity summary
EC50 unknown 0.70000000 nM
2 activity record(s) imported
InChIKey
IXJIVOFEKLAPRC-GNFXPBCZSA-N
SMILES
CCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C
Aliases
BDBM50135451 (preferred) (2E,4E,6Z)-7-(2-Ethoxy-3-isopropyl-5-pentafluoroethyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50135451 (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:BDBM50135451 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135451 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID44353481 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(F)(F)C(F)(F)F)cc1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046458/BDB046458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046458/BDB046458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046458/BDB046458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046458/BDB046458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046458/BDB046458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135451 EC50 99 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135451 EC50 0.7 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1