< Back to small molecule database

BDBM50511194

E3L058421
Internal ID: BDB058421
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058421/BDB058421.sdf
Basic Properties
Compound ID
E3L058421
Internal ID
BDB058421
Molecular formula
C21H17F2NO3
Molecular weight
369.367000
Exact mass
369.117650
XLogP
4.8541
TPSA
58.5600
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 1610.00000000 nM
1 activity record(s) imported
InChIKey
KCVLTOIVFQOUNB-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1F
Aliases
BDBM50511194 (preferred) 2-Fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid (source_name) BDBM50511194 (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:BDBM50511194 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511194 Open - 10.1021/acs.jmedchem.9b01189 PMID: 32096640
PubChem CID155538881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058421/BDB058421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058421/BDB058421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058421/BDB058421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058421/BDB058421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058421/BDB058421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50511194 EC50 1610 nM Low DOI: 10.1021/acs.jmedchem.9b01189
PMID: 32096640 		1