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BDBM50138079

E3L046525
Internal ID: BDB046525
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046525/BDB046525.sdf
Basic Properties
Compound ID
E3L046525
Internal ID
BDB046525
Molecular formula
C26H31NO7
Molecular weight
469.534000
Exact mass
469.210052
XLogP
4.1579
TPSA
113.3700
HBA / HBD
5 / 2
Rotatable bonds
12
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
ZFPANAVPFNNBNO-UHFFFAOYSA-N
SMILES
CC(C)(CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21)C(=O)O
Aliases
BDBM50138079 (preferred) 6-{2-[2-(2-Carboxymethyl-phenoxy)-ethyl]-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl}-2,2-dimethyl-hexanoic acid (source_name) BDBM50138079 (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:BDBM50138079 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138079 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11248386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046525/BDB046525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046525/BDB046525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046525/BDB046525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046525/BDB046525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046525/BDB046525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138079 EC50 1000 nM Moderate DOI: 10.1021/jm0301888
PMID: 14695833 		1