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BDBM50450126

E3L056733
Internal ID: BDB056733
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056733/BDB056733.sdf
Basic Properties
Compound ID
E3L056733
Internal ID
BDB056733
Molecular formula
C21H16FN3O4
Molecular weight
393.374000
Exact mass
393.112484
XLogP
4.1769
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 1060.00000000 nM
1 activity record(s) imported
InChIKey
QDNCSUMDZIPGHG-UHFFFAOYSA-N
SMILES
Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cc3)nc21
Aliases
BDBM50450126 (preferred) 3-[[5-(4-Fluorophenoxy)-3-methylimidazo[4,5-b]pyridin-2-yl]methoxy]benzoic acid (source_name) BDBM50450126 (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:BDBM50450126 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450126 Open - 10.1016/j.bmc.2018.09.005 PMID: 30220602
PubChem CID145971719 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(Oc3ccc(F)cc3)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056733/BDB056733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056733/BDB056733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056733/BDB056733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056733/BDB056733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056733/BDB056733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450126 EC50 1060 nM Low DOI: 10.1016/j.bmc.2018.09.005
PMID: 30220602 		1