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BDBM50111009

E3L045998
Internal ID: BDB045998
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045998/BDB045998.sdf
Basic Properties
Compound ID
E3L045998
Internal ID
BDB045998
Molecular formula
C23H22N2O5
Molecular weight
406.438000
Exact mass
406.152872
XLogP
4.3912
TPSA
101.4900
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 119.00000000 nM
1 activity record(s) imported
InChIKey
JTHIBRSUMPWUCR-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1COc1ccc(CCCc2oc(=O)[nH]c2O)cc1
Aliases
BDBM50111009 (preferred) 5-{3-[4-(5-Methyl-2-phenyl-oxazol-4-ylmethoxy)-phenyl]-propyl}-oxazolidine-2,4-dione (source_name) BDBM50111009 (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:BDBM50111009 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50111009 Open - 10.1021/jm010490l PMID: 11906293
PubChem CID53973546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1COc1ccc(CCCc2oc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045998/BDB045998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045998/BDB045998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045998/BDB045998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045998/BDB045998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045998/BDB045998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50111009 EC50 119 nM Moderate DOI: 10.1021/jm010490l
PMID: 11906293 		1