< Back to small molecule database

BDBM50450129

E3L056736
Internal ID: BDB056736
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056736/BDB056736.sdf
Basic Properties
Compound ID
E3L056736
Internal ID
BDB056736
Molecular formula
C22H19N3O4
Molecular weight
389.411000
Exact mass
389.137556
XLogP
4.1262
TPSA
75.4700
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 12400.00000000 nM
1 activity record(s) imported
InChIKey
HFIQOPNVWJEPCD-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(OCc2nc3ccc(Oc4ccccc4)nc3n2C)c1
Aliases
BDBM50450129 (preferred) Methyl 3-[(3-methyl-5-phenoxyimidazo[4,5-b]pyridin-2-yl)methoxy]benzoate (source_name) BDBM50450129 (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:BDBM50450129 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450129 Open - 10.1016/j.bmc.2018.09.005 PMID: 30220602
PubChem CID68661863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(OCc2nc3ccc(Oc4ccccc4)nc3n2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056736/BDB056736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056736/BDB056736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056736/BDB056736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056736/BDB056736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056736/BDB056736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450129 EC50 12400 nM Low DOI: 10.1016/j.bmc.2018.09.005
PMID: 30220602 		1