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BDBM50062528

E3L045143
Internal ID: BDB045143
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045143/BDB045143.sdf
Basic Properties
Compound ID
E3L045143
Internal ID
BDB045143
Molecular formula
C16H15NO4
Molecular weight
285.299000
Exact mass
285.100108
XLogP
2.5694
TPSA
79.1200
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
NIDDHYAQKFHAMY-VUVCFOEZSA-N
SMILES
O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=N/O)cc1
Aliases
BDBM50062528 (preferred) (2S)-2-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-phenylpropanoic acid (source_name) BDBM50062528 (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:BDBM50062528 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50062528 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50062528 Open - 10.1016/j.ejmech.2014.11.044 PMID: 25497132
PubChem CID118726797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=N/O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045143/BDB045143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045143/BDB045143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045143/BDB045143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045143/BDB045143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045143/BDB045143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50062528 EC50 5500 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50062528 EC50 28000 nM Low DOI: 10.1016/j.ejmech.2014.11.044
PMID: 25497132 		1