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BDBM50450124

E3L056731
Internal ID: BDB056731
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056731/BDB056731.sdf
Basic Properties
Compound ID
E3L056731
Internal ID
BDB056731
Molecular formula
C22H18FN3O4
Molecular weight
407.401000
Exact mass
407.128134
XLogP
4.4853
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
JQXZOYWNDOHYKA-UHFFFAOYSA-N
SMILES
Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc1F
Aliases
BDBM50450124 (preferred) 3-[[5-(3-Fluoro-4-methylphenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid (source_name) BDBM50450124 (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:BDBM50450124 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450124 Open - 10.1016/j.bmc.2018.09.005 PMID: 30220602
PubChem CID68661925 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)c3n2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056731/BDB056731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056731/BDB056731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056731/BDB056731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056731/BDB056731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056731/BDB056731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450124 EC50 50 nM High DOI: 10.1016/j.bmc.2018.09.005
PMID: 30220602 		1