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BDBM50135461

E3L046468
Internal ID: BDB046468
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046468/BDB046468.sdf
Basic Properties
Compound ID
E3L046468
Internal ID
BDB046468
Molecular formula
C26H26F4O3
Molecular weight
462.483000
Exact mass
462.181808
XLogP
7.3895
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 2
Activity summary
EC50 unknown 2.70000000 nM
2 activity record(s) imported
InChIKey
WPVHQRRTUJTHOM-HSQINHPTSA-N
SMILES
C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F
Aliases
BDBM50135461 (preferred) (2E,4E,6Z)-7-[2-(2,2-difluoroethoxy)-5-(3,5-difluorophenyl)-3-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid (source_name) BDBM50135461 (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:BDBM50135461 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50135461 Open - 10.1016/j.bmcl.2003.08.048 PMID: 14592510
PubChem CID44353441 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(-c2cc(F)cc(F)c2)cc(C(C)C)c1OCC(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046468/BDB046468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046468/BDB046468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046468/BDB046468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046468/BDB046468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046468/BDB046468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135461 EC50 40 nM High DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50135461 EC50 2.7 nM Very high DOI: 10.1016/j.bmcl.2003.08.048
PMID: 14592510 		1