< Back to small molecule database

BDBM50194638

E3L048099
Internal ID: BDB048099
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048099/BDB048099.sdf
Basic Properties
Compound ID
E3L048099
Internal ID
BDB048099
Molecular formula
C30H34O5
Molecular weight
474.597000
Exact mass
474.240624
XLogP
6.4321
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
13
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 18.00000000 nM
4 activity record(s) imported
InChIKey
KEUWMDZMXVQKJB-UHFFFAOYSA-N
SMILES
CCc1ccc(OC(CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1
Aliases
BDBM50194638 (preferred) 3-{4-[3-(2-Benzoyl-4-ethyl-phenoxy)-pentyloxy]-2-methyl-phenyl}-propionic acid (source_name) BDBM50194638 (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:BDBM50194638 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194638 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194638 Open - 10.1021/jm060617c PMID: 16970391
PubChem CID16085984 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC(CC)CCOc2ccc(CCC(=O)O)c(C)c2)c(C(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048099/BDB048099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048099/BDB048099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048099/BDB048099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048099/BDB048099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048099/BDB048099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194638 IC50 8919 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194638 EC50 2929 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194638 IC50 18 nM High DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194638 EC50 46 nM High DOI: 10.1021/jm060617c
PMID: 16970391 		1