< Back to small molecule database

BDBM50062516

E3L045135
Internal ID: BDB045135
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045135/BDB045135.sdf
Basic Properties
Compound ID
E3L045135
Internal ID
BDB045135
Molecular formula
C24H23NO4
Molecular weight
389.451000
Exact mass
389.162708
XLogP
4.3545
TPSA
68.1200
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 1800.00000000 nM
2 activity record(s) imported
InChIKey
RBCKKTFWDBMGHB-XIEYBQDHSA-N
SMILES
O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCCc2ccccc2)cc1
Aliases
BDBM50062516 (preferred) 3-phenyl-2-[4-[(E)-2-phenylethoxyiminomethyl]phenoxy]propanoic acid (source_name) BDBM50062516 (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:BDBM50062516 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50062516 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062516 Open - 10.1016/j.ejmech.2014.11.044 PMID: 25497132
PubChem CID118726810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Cc1ccccc1)Oc1ccc(/C=N/OCCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045135/BDB045135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045135/BDB045135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045135/BDB045135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045135/BDB045135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045135/BDB045135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50062516 EC50 2200 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50062516 EC50 1800 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1