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BDBM50132568

E3L046411
Internal ID: BDB046411
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046411/BDB046411.sdf
Basic Properties
Compound ID
E3L046411
Internal ID
BDB046411
Molecular formula
C23H28O5
Molecular weight
384.472000
Exact mass
384.193674
XLogP
5.0946
TPSA
83.8300
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
28 / 2
Activity summary
Ki unknown 37.00000000 nM
3 activity record(s) imported
InChIKey
DSKNQEPRHSNXMS-UHFFFAOYSA-N
SMILES
CCCc1cc(C(=O)CC)c(O)c(CCC)c1OC(C(=O)O)c1ccccc1
Aliases
BDBM50132568 (preferred) (3-Hydroxy-4-propionyl-2,6-dipropyl-phenoxy)-phenyl-acetic acid (source_name) BDBM50132568 (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:BDBM50132568 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50132568 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132568 Open - 10.1016/s0960-894x(03)00702-9 PMID: 12951090
PubChem CID21985914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(C(=O)CC)c(O)c(CCC)c1OC(C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046411/BDB046411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046411/BDB046411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046411/BDB046411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046411/BDB046411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046411/BDB046411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50132568 Ki 37 nM High DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132568 Ki 1090 nM Low DOI: 10.1016/s0960-894x(03)00702-9
PMID: 12951090 		1