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BDBM50450219

E3L056759
Internal ID: BDB056759
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056759/BDB056759.sdf
Basic Properties
Compound ID
E3L056759
Internal ID
BDB056759
Molecular formula
C24H22N2O5
Molecular weight
418.449000
Exact mass
418.152872
XLogP
5.0415
TPSA
82.8100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
AXIJPLLWCGCPLO-UHFFFAOYSA-N
SMILES
CCOc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
Aliases
BDBM50450219 (preferred) 3-[[6-(3-Ethoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (source_name) BDBM50450219 (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:BDBM50450219 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50450219 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450219 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID145955653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056759/BDB056759.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056759/BDB056759.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056759/BDB056759.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056759/BDB056759.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056759/BDB056759.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50450219 EC50 >10000 nM Low DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450219 EC50 40 nM High DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1