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BDBM50344332

E3L053285
Internal ID: BDB053285
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053285/BDB053285.sdf
Basic Properties
Compound ID
E3L053285
Internal ID
BDB053285
Molecular formula
C26H27NO5
Molecular weight
433.504000
Exact mass
433.188923
XLogP
5.0708
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 8.80000000 nM
2 activity record(s) imported
InChIKey
KSCHLJOGABPFTR-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O
Aliases
BDBM50344332 (preferred) 2-(4-Methoxy-3-((4-phenoxybenzamido)methyl)benzyl)butanoic acid (source_name) BDBM50344332 (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:BDBM50344332 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50344332 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50344332 Open - 10.1016/j.bmc.2011.03.064 PMID: 21530275
PubChem CID10113721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Cc1ccc(OC)c(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053285/BDB053285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053285/BDB053285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053285/BDB053285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053285/BDB053285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053285/BDB053285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50344332 EC50 8.8 nM Very high DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50344332 EC50 820 nM Moderate DOI: 10.1016/j.bmc.2011.03.064
PMID: 21530275 		1