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BDBM50189970

E3L047932
Internal ID: BDB047932
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047932/BDB047932.sdf
Basic Properties
Compound ID
E3L047932
Internal ID
BDB047932
Molecular formula
C23H28O7
Molecular weight
416.470000
Exact mass
416.183503
XLogP
3.9470
TPSA
91.2900
HBA / HBD
7 / 1
Rotatable bonds
12
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 288.00000000 nM
2 activity record(s) imported
InChIKey
UGGTYLUSSQGJEN-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)ccc(C(C)=O)c1O
Aliases
BDBM50189970 (preferred) Methyl 2-(4-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)-propoxy)phenoxy)acetate (source_name) BDBM50189970 (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:BDBM50189970 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189970 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189970 Open - 10.1016/j.bmcl.2006.06.028 PMID: 16797985
PubChem CID44415664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCOc2ccc(OCC(=O)OC)cc2)ccc(C(C)=O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047932/BDB047932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047932/BDB047932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047932/BDB047932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047932/BDB047932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047932/BDB047932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189970 EC50 1068 nM Low DOI: 10.1016/j.bmcl.2006.06.028
PMID: 16797985 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189970 EC50 288 nM Moderate DOI: 10.1016/j.bmcl.2006.06.028
PMID: 16797985 		1