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BDBM50311790

E3L051921
Internal ID: BDB051921
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051921/BDB051921.sdf
Basic Properties
Compound ID
E3L051921
Internal ID
BDB051921
Molecular formula
C27H25F4NO4
Molecular weight
503.492000
Exact mass
503.171971
XLogP
6.6270
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
EC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
FULWKFKPUMGENO-UHFFFAOYSA-N
SMILES
CCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
Aliases
BDBM50311790 (preferred) 3-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid (source_name) BDBM50311790 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311790 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311790 Open - 10.1016/j.bmcl.2009.10.021 PMID: 19853439
PubChem CID46880049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(-c2cc(C(=O)O)ccc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051921/BDB051921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051921/BDB051921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051921/BDB051921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051921/BDB051921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051921/BDB051921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50311790 EC50 570 nM Moderate DOI: 10.1016/j.bmcl.2009.10.021
PMID: 19853439 		1