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BDBM50062517

E3L045136
Internal ID: BDB045136
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045136/BDB045136.sdf
Basic Properties
Compound ID
E3L045136
Internal ID
BDB045136
Molecular formula
C23H21NO4
Molecular weight
375.424000
Exact mass
375.147058
XLogP
4.3120
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
FHVKUUAXZYQIOZ-LFVJCYFKSA-N
SMILES
O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCc2ccccc2)cc1
Aliases
BDBM50062517 (preferred) 3-phenyl-2-[4-[(E)-phenylmethoxyiminomethyl]phenoxy]propanoic acid (source_name) BDBM50062517 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50062517 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50062517 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062517 Open - 10.1016/j.ejmech.2014.11.044 PMID: 25497132
PubChem CID118726808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045136/BDB045136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045136/BDB045136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045136/BDB045136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045136/BDB045136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045136/BDB045136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50062517 EC50 6800 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50062517 EC50 2100 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1