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BDBM50138088

E3L046534
Internal ID: BDB046534
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046534/BDB046534.sdf
Basic Properties
Compound ID
E3L046534
Internal ID
BDB046534
Molecular formula
C25H29NO6
Molecular weight
439.508000
Exact mass
439.199488
XLogP
4.0262
TPSA
93.1400
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 264.00000000 nM
1 activity record(s) imported
InChIKey
QXPLONOPGONGBP-UHFFFAOYSA-N
SMILES
CC(=O)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
Aliases
BDBM50138088 (preferred) (2-{2-[3-Oxo-4-(6-oxo-heptyl)-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid (source_name) BDBM50138088 (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:BDBM50138088 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138088 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11154887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)CCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046534/BDB046534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046534/BDB046534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046534/BDB046534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046534/BDB046534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046534/BDB046534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138088 EC50 264 nM Moderate DOI: 10.1021/jm0301888
PMID: 14695833 		1