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BDBM50135460

E3L046467
Internal ID: BDB046467
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046467/BDB046467.sdf
Basic Properties
Compound ID
E3L046467
Internal ID
BDB046467
Molecular formula
C26H27F3O3
Molecular weight
444.493000
Exact mass
444.191229
XLogP
7.2504
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 2
Activity summary
EC50 unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
JMSNTCCDXKQCFG-QIBCAMHUSA-N
SMILES
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F
Aliases
BDBM50135460 (preferred) (2E,4E,6Z)-3-Methyl-7-[2-(2,2-difluoroethoxy)-3-isopropyl-5-(4-fluorophenyl)phenyl]-2,4,6-octatrienoic acid (source_name) BDBM50135460 (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:BDBM50135460 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135460 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID9911319 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(-c2ccc(F)cc2)cc(C(C)C)c1OCC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046467/BDB046467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046467/BDB046467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046467/BDB046467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046467/BDB046467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046467/BDB046467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135460 EC50 32 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135460 EC50 1.3 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1