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BDBM50450218

E3L056758
Internal ID: BDB056758
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056758/BDB056758.sdf
Basic Properties
Compound ID
E3L056758
Internal ID
BDB056758
Molecular formula
C23H17F3N2O5
Molecular weight
458.392000
Exact mass
458.108956
XLogP
5.5414
TPSA
82.8100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 113.00000000 nM
2 activity record(s) imported
InChIKey
ZKTOXNZNHAZRCB-UHFFFAOYSA-N
SMILES
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(OC(F)(F)F)c3)cc21
Aliases
BDBM50450218 (preferred) 3-({1-Methyl-6-[3-(trifluoromethoxy)phenoxy]-1H-benzimidazol-2-yl}methoxy]benzoic acid (source_name) BDBM50450218 (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:BDBM50450218 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50450218 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450218 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID68661793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(OC(F)(F)F)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056758/BDB056758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056758/BDB056758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056758/BDB056758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056758/BDB056758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056758/BDB056758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50450218 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:BDBM50450218 EC50 113 nM Moderate DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1