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BDBM50327101

E3L052684
Internal ID: BDB052684
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052684/BDB052684.sdf
Basic Properties
Compound ID
E3L052684
Internal ID
BDB052684
Molecular formula
C25H22F4N2O4
Molecular weight
490.453000
Exact mass
490.151570
XLogP
5.7136
TPSA
88.5200
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 4000.00000000 nM
2 activity record(s) imported
InChIKey
QWBFMZFPZCWMRU-UHFFFAOYSA-N
SMILES
CCCCOc1ccc(-c2cncc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
Aliases
BDBM50327101 (preferred) 5-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]pyridine-3-carboxylic acid (source_name) BDBM50327101 (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:BDBM50327101 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50327101 Open - 10.1016/j.bmc.2010.08.041; 10.1021/jm101356p PMID: 20843696; 21344906
PubChem CID52941520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1ccc(-c2cncc(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/BDB052684/BDB052684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052684/BDB052684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052684/BDB052684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052684/BDB052684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052684/BDB052684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50327101 EC50 4000 nM Low DOI: 10.1021/jm101356p
PMID: 21344906 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50327101 EC50 4000 nM Low DOI: 10.1016/j.bmc.2010.08.041
PMID: 20843696 		1