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BDBM50184662

E3L047796
Internal ID: BDB047796
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047796/BDB047796.sdf
Basic Properties
Compound ID
E3L047796
Internal ID
BDB047796
Molecular formula
C28H26N2O6
Molecular weight
486.524000
Exact mass
486.179087
XLogP
5.1786
TPSA
100.0000
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
OVPIQJYMFDLHTN-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
Aliases
BDBM50184662 (preferred) {4-[4,6-Bis-(4-methoxy-phenyl)-pyrimidin-2-ylmethoxy]-2-methyl-phenoxy}-acetic acid (source_name) BDBM50184662 (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:BDBM50184662 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184662 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184662 Open - 10.1016/j.bmcl.2006.02.079 PMID: 16546385
PubChem CID44411557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047796/BDB047796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047796/BDB047796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047796/BDB047796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047796/BDB047796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047796/BDB047796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184662 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50184662 EC50 >10000 nM Low DOI: 10.1016/j.bmcl.2006.02.079
PMID: 16546385 		1