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BDBM50062519

E3L045137
Internal ID: BDB045137
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045137/BDB045137.sdf
Basic Properties
Compound ID
E3L045137
Internal ID
BDB045137
Molecular formula
C20H23NO4
Molecular weight
341.407000
Exact mass
341.162708
XLogP
3.7678
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 3800.00000000 nM
2 activity record(s) imported
InChIKey
SVZNCSIOHOCJJU-FYJGNVAPSA-N
SMILES
CC(C)CO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50062519 (preferred) 2-[4-[(E)-2-methylpropoxyiminomethyl]phenoxy]-3-phenylpropanoic acid (source_name) BDBM50062519 (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:BDBM50062519 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50062519 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062519 Open - 10.1016/j.ejmech.2014.11.044 PMID: 25497132
PubChem CID118726807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CO/N=C/c1ccc(OC(Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045137/BDB045137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045137/BDB045137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045137/BDB045137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045137/BDB045137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045137/BDB045137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50062519 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:BDBM50062519 EC50 4500 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1