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Halofenate

E3L050361
Internal ID: BDB050361
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050361/BDB050361.sdf
Basic Properties
Compound ID
E3L050361
Internal ID
BDB050361
Molecular formula
C19H17ClF3NO4
Molecular weight
415.795000
Exact mass
415.079820
XLogP
4.1582
TPSA
64.6300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 40000.00000000 nM
1 activity record(s) imported
InChIKey
BJBCSGQLZQGGIQ-UHFFFAOYSA-N
SMILES
CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
Aliases
BDBM50266371 (preferred) Halofenate (source_name) BDBM50266371 (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:BDBM50266371 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266371 Open - 10.1016/j.ejmech.2008.01.032 PMID: 18329752
PubChem CID33584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050361/BDB050361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050361/BDB050361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050361/BDB050361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050361/BDB050361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050361/BDB050361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266371 IC50 40000 nM Low DOI: 10.1016/j.ejmech.2008.01.032
PMID: 18329752 		1