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BDBM50194624

E3L048085
Internal ID: BDB048085
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048085/BDB048085.sdf
Basic Properties
Compound ID
E3L048085
Internal ID
BDB048085
Molecular formula
C29H34O4
Molecular weight
446.587000
Exact mass
446.245710
XLogP
6.4018
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 59.00000000 nM
4 activity record(s) imported
InChIKey
QRUJOOQWHBDHME-UHFFFAOYSA-N
SMILES
CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1
Aliases
BDBM50194624 (preferred) 3-{4-[3-(2-Benzyl-4-ethyl-phenoxy)-butoxy]-2-methyl-phenyl}-propionic acid (source_name) BDBM50194624 (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:BDBM50194624 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194624 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194624 Open - 10.1021/jm060617c PMID: 16970391
PubChem CID11316788 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OC(C)CCOc2ccc(CCC(=O)O)c(C)c2)c(Cc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048085/BDB048085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048085/BDB048085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048085/BDB048085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048085/BDB048085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048085/BDB048085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194624 IC50 10897 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194624 EC50 2813 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194624 IC50 59 nM High DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194624 EC50 228 nM Moderate DOI: 10.1021/jm060617c
PMID: 16970391 		1