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BDBM50150999

E3L046827
Internal ID: BDB046827
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046827/BDB046827.sdf
Basic Properties
Compound ID
E3L046827
Internal ID
BDB046827
Molecular formula
C24H28N2O5
Molecular weight
424.497000
Exact mass
424.199822
XLogP
4.8597
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
JTOAFJBWGZQGSU-NRFANRHFSA-N
SMILES
CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O
Aliases
BDBM50150999 (preferred) 2-Isopropoxy-3-{4-[5-(4-isopropyl-phenyl)-[1,2,4]oxadiazol-3-ylmethoxy]-phenyl}-propionic acid (source_name) BDBM50150999 (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:BDBM50150999 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50150999 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150999 Open - 10.1021/jm030631e PMID: 15293980
PubChem CID44396236 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)O[C@@H](Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046827/BDB046827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046827/BDB046827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046827/BDB046827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046827/BDB046827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046827/BDB046827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50150999 EC50 10 nM Very high DOI: 10.1021/jm030631e
PMID: 15293980 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50150999 EC50 4 nM Very high DOI: 10.1021/jm030631e
PMID: 15293980 		1