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BDBM50135452

E3L046459
Internal ID: BDB046459
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046459/BDB046459.sdf
Basic Properties
Compound ID
E3L046459
Internal ID
BDB046459
Molecular formula
C24H26F2O4
Molecular weight
416.464000
Exact mass
416.179916
XLogP
6.7043
TPSA
59.6700
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 7.40000000 nM
2 activity record(s) imported
InChIKey
IIGXFBSZCFYBHM-JCBBLABWSA-N
SMILES
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccco2)cc(C(C)C)c1OCC(F)F
Aliases
BDBM50135452 (preferred) (2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-5-furan-2-yl-3-isopropyl-phenyl]-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50135452 (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:BDBM50135452 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135452 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID44353335 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(-c2ccco2)cc(C(C)C)c1OCC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046459/BDB046459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046459/BDB046459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046459/BDB046459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046459/BDB046459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046459/BDB046459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135452 EC50 37 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135452 EC50 7.4 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1