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BDBM50194626

E3L048087
Internal ID: BDB048087
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048087/BDB048087.sdf
Basic Properties
Compound ID
E3L048087
Internal ID
BDB048087
Molecular formula
C28H30O6
Molecular weight
462.542000
Exact mass
462.204239
XLogP
5.5699
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 38.00000000 nM
6 activity record(s) imported
InChIKey
AFQIAKAIRKBLKC-UHFFFAOYSA-N
SMILES
CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1
Aliases
BDBM50194626 (preferred) 2-(4-(3-(2-Benzoyl-4-ethylphenoxy)propoxy)phenoxy)-2-methylpropanoic acid (source_name) BDBM50194626 (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:BDBM50194626 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194626 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194626 Open - 10.1021/jm060617c; 10.1016/j.bmc.2012.04.005 PMID: 16970391; 22564380
PubChem CID16085983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)c(C(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048087/BDB048087.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048087/BDB048087.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048087/BDB048087.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048087/BDB048087.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048087/BDB048087.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194626 IC50 1400 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194626 IC50 1398 nM Low DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194626 EC50 710 nM Moderate DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194626 IC50 38 nM High DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194626 IC50 38 nM High DOI: 10.1021/jm060617c
PMID: 16970391 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194626 EC50 112 nM Moderate DOI: 10.1021/jm060617c
PMID: 16970391 		1