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BDBM50511219

E3L058446
Internal ID: BDB058446
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058446/BDB058446.sdf
Basic Properties
Compound ID
E3L058446
Internal ID
BDB058446
Molecular formula
C28H23F2NO4
Molecular weight
475.491000
Exact mass
475.159515
XLogP
6.4331
TPSA
67.7900
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 930.00000000 nM
1 activity record(s) imported
InChIKey
QNIZIWABKSEUCQ-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2OCc2ccc(F)cc2)c1
Aliases
BDBM50511219 (preferred) 3-[[2,4-Bis[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid (source_name) BDBM50511219 (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:BDBM50511219 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511219 Open - 10.1021/acs.jmedchem.9b01189 PMID: 32096640
PubChem CID155568591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2OCc2ccc(F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058446/BDB058446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058446/BDB058446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058446/BDB058446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058446/BDB058446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058446/BDB058446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50511219 EC50 930 nM Moderate DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1