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BDBM50062524

E3L045140
Internal ID: BDB045140
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045140/BDB045140.sdf
Basic Properties
Compound ID
E3L045140
Internal ID
BDB045140
Molecular formula
C19H21NO4
Molecular weight
327.380000
Exact mass
327.147058
XLogP
3.5218
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 3800.00000000 nM
2 activity record(s) imported
InChIKey
IWSCXGUAATYWAZ-OFBHVFLISA-N
SMILES
CCCO/N=C/c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50062524 (preferred) (2S)-3-phenyl-2-[4-[(E)-propoxyiminomethyl]phenoxy]propanoic acid (source_name) BDBM50062524 (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:BDBM50062524 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50062524 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062524 Open - 10.1016/j.ejmech.2014.11.044 PMID: 25497132
PubChem CID118726801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCO/N=C/c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045140/BDB045140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045140/BDB045140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045140/BDB045140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045140/BDB045140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045140/BDB045140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50062524 EC50 3800 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50062524 EC50 3800 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1