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BDBM50138060

E3L046506
Internal ID: BDB046506
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046506/BDB046506.sdf
Basic Properties
Compound ID
E3L046506
Internal ID
BDB046506
Molecular formula
C23H25NO7
Molecular weight
427.453000
Exact mass
427.163102
XLogP
3.1317
TPSA
113.3700
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
EC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
KHLBKUCUEUCPCK-UHFFFAOYSA-N
SMILES
O=C(O)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
Aliases
BDBM50138060 (preferred) 5-{2-[2-(2-Carboxymethyl-phenoxy)-ethyl]-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl}-pentanoic acid (source_name) BDBM50138060 (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:BDBM50138060 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50138060 Open - 10.1021/jm0301888 PMID: 14695833
PubChem CID11373702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046506/BDB046506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046506/BDB046506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046506/BDB046506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046506/BDB046506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046506/BDB046506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50138060 EC50 >5000 nM Low DOI: 10.1021/jm0301888
PMID: 14695833 		1