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BDBM50169255

E3L047317
Internal ID: BDB047317
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047317/BDB047317.sdf
Basic Properties
Compound ID
E3L047317
Internal ID
BDB047317
Molecular formula
C25H32O4
Molecular weight
396.527000
Exact mass
396.230060
XLogP
6.5110
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 6120.00000000 nM
2 activity record(s) imported
InChIKey
GMWSUUCGADWYGZ-UHFFFAOYSA-N
SMILES
CCC(=O)c1cc(C(C)CC)c(OC(C(=O)O)c2ccccc2)c(C(C)CC)c1
Aliases
BDBM50169255 (preferred) (2,6-Di-sec-butyl-4-propionyl-phenoxy)-phenyl-acetic acid (source_name) BDBM50169255 (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:BDBM50169255 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50169255 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50169255 Open - 10.1021/jm0502135 PMID: 15974597
PubChem CID11350008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)c1cc(C(C)CC)c(OC(C(=O)O)c2ccccc2)c(C(C)CC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047317/BDB047317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047317/BDB047317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047317/BDB047317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047317/BDB047317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047317/BDB047317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50169255 IC50 6120 nM Low DOI: 10.1021/jm0502135
PMID: 15974597 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50169255 IC50 >50000 nM Low DOI: 10.1021/jm0502135
PMID: 15974597 		1