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BDBM50450227

E3L056767
Internal ID: BDB056767
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056767/BDB056767.sdf
Basic Properties
Compound ID
E3L056767
Internal ID
BDB056767
Molecular formula
C23H17F3N2O4
Molecular weight
442.393000
Exact mass
442.114042
XLogP
5.6616
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
TZIVOYVCQJLESL-UHFFFAOYSA-N
SMILES
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cccc(C(F)(F)F)c3)cc21
Aliases
BDBM50450227 (preferred) 3-[[1-Methyl-6-[3-(trifluoromethyl)phenoxy]benzimidazol-2-yl]methoxy]benzoic acid (source_name) BDBM50450227 (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:BDBM50450227 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450227 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID68661584 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(C(F)(F)F)c3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056767/BDB056767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056767/BDB056767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056767/BDB056767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056767/BDB056767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056767/BDB056767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450227 EC50 23 nM High DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1