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BDBM50062511

E3L045130
Internal ID: BDB045130
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045130/BDB045130.sdf
Basic Properties
Compound ID
E3L045130
Internal ID
BDB045130
Molecular formula
C25H25NO4
Molecular weight
403.478000
Exact mass
403.178358
XLogP
4.9403
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 220.00000000 nM
2 activity record(s) imported
InChIKey
FCICCMFKBFJZJT-LCUIJRPUSA-N
SMILES
CCCO/N=C(/c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50062511 (preferred) 3-phenyl-2-[4-[(Z)-C-phenyl-N-propoxycarbonimidoyl]phenoxy]propanoic acid (source_name) BDBM50062511 (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:BDBM50062511 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50062511 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062511 Open - 10.1016/j.ejmech.2014.11.044 PMID: 25497132
PubChem CID118726815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCO/N=C(/c1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045130/BDB045130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045130/BDB045130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045130/BDB045130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045130/BDB045130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045130/BDB045130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50062511 EC50 220 nM Moderate DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50062511 EC50 680 nM Moderate DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1