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BDBM50311793

E3L051923
Internal ID: BDB051923
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051923/BDB051923.sdf
Basic Properties
Compound ID
E3L051923
Internal ID
BDB051923
Molecular formula
C26H23F4NO4
Molecular weight
489.465000
Exact mass
489.156321
XLogP
6.3186
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 790.00000000 nM
3 activity record(s) imported
InChIKey
HCGPTXKJCXPTFR-UHFFFAOYSA-N
SMILES
CCCCOc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
Aliases
BDBM50311793 (preferred) 4'-Butoxy-3'-[4-(trifluoromethyl)-2-fluorobenzoylaminomethyl]-3-biphenylcarboxylic acid (source_name) BDBM50311793 (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:BDBM50311793 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311793 Open - 10.1016/j.bmcl.2009.10.021; 10.1016/j.bmc.2010.08.041; 10.1021/jm101356p PMID: 19853439; 20843696; 21344906
PubChem CID46879867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051923/BDB051923.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051923/BDB051923.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051923/BDB051923.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051923/BDB051923.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051923/BDB051923.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50311793 EC50 790 nM Moderate DOI: 10.1016/j.bmc.2010.08.041
PMID: 20843696 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50311793 EC50 790 nM Moderate DOI: 10.1016/j.bmcl.2009.10.021
PMID: 19853439 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50311793 EC50 790 nM Moderate DOI: 10.1021/jm101356p
PMID: 21344906 		1