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BDBM50179827

E3L047704
Internal ID: BDB047704
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047704/BDB047704.sdf
Basic Properties
Compound ID
E3L047704
Internal ID
BDB047704
Molecular formula
C28H31FO6
Molecular weight
482.548000
Exact mass
482.210467
XLogP
6.6604
TPSA
74.2200
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 51.00000000 nM
3 activity record(s) imported
InChIKey
KNJGJMPLAFPORU-UHFFFAOYSA-N
SMILES
CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(OC(C)(C)C(=O)O)cc1
Aliases
BDBM50179827 (preferred) 2-(4-(3-(4-(4-Fluorophenoxy)-2-propylphenoxy)propoxy)phenoxy)-2-methylpropanoic acid (source_name) BDBM50179827 (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:BDBM50179827 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50179827 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179827 Open - 10.1016/j.bmcl.2005.12.022 PMID: 16384704
PubChem CID44409088 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(OC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047704/BDB047704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047704/BDB047704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047704/BDB047704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047704/BDB047704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047704/BDB047704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179827 EC50 110 nM Moderate DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50179827 EC50 51 nM High DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50179827 EC50 1087 nM Low DOI: 10.1016/j.bmcl.2005.12.022
PMID: 16384704 		1