< Back to small molecule database

BDBM50138067

E3L046513
Internal ID: BDB046513
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046513/BDB046513.sdf
Basic Properties
Compound ID
E3L046513
Internal ID
BDB046513
Molecular formula
C23H27NO6
Molecular weight
413.470000
Exact mass
413.183838
XLogP
3.3034
TPSA
85.3000
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 274.00000000 nM
1 activity record(s) imported
InChIKey
UGULVSDUMPYMFK-UHFFFAOYSA-N
SMILES
COCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
Aliases
BDBM50138067 (preferred) (2-{2-[4-(4-Methoxy-butyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid (source_name) BDBM50138067 (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:BDBM50138067 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138067 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID10158648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046513/BDB046513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046513/BDB046513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046513/BDB046513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046513/BDB046513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046513/BDB046513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138067 EC50 274 nM Moderate DOI: 10.1021/jm0301888
PMID: 14695833 		1