< Back to small molecule database

BDBM50360751

E3L053932
Internal ID: BDB053932
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053932/BDB053932.sdf
Basic Properties
Compound ID
E3L053932
Internal ID
BDB053932
Molecular formula
C28H23NO5
Molecular weight
453.494000
Exact mass
453.157623
XLogP
5.7827
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 700.00000000 nM
2 activity record(s) imported
InChIKey
HEXFHENKHGBLSE-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(Oc2ccccc2)cc1
Aliases
BDBM50360751 (preferred) 3-[4-Methoxy-3-[[(4-phenoxybenzoyl)amino]methyl]phenyl]benzoic acid (source_name) BDBM50360751 (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:BDBM50360751 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50360751 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360751 Open - 10.1016/j.bmcl.2011.11.002 PMID: 22133631
PubChem CID57392836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(Oc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053932/BDB053932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053932/BDB053932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053932/BDB053932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053932/BDB053932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053932/BDB053932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50360751 EC50 700 nM Moderate DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50360751 EC50 5900 nM Low DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1