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BDBM50450249

E3L056788
Internal ID: BDB056788
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056788/BDB056788.sdf
Basic Properties
Compound ID
E3L056788
Internal ID
BDB056788
Molecular formula
C23H19FN2O4
Molecular weight
406.413000
Exact mass
406.132885
XLogP
5.0903
TPSA
73.5800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 4.40000000 nM
2 activity record(s) imported
InChIKey
VMJJTYROZWSNFN-UHFFFAOYSA-N
SMILES
Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1F
Aliases
BDBM50450249 (preferred) 3-[[6-(3-Fluoro-4-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (source_name) BDBM50450249 (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:BDBM50450249 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50450249 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450249 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID68662136 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056788/BDB056788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056788/BDB056788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056788/BDB056788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056788/BDB056788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056788/BDB056788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50450249 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:BDBM50450249 EC50 4.4 nM Very high DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1