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BDBM50543518

E3L060024
Internal ID: BDB060024
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060024/BDB060024.sdf
Basic Properties
Compound ID
E3L060024
Internal ID
BDB060024
Molecular formula
C22H22N2O7
Molecular weight
426.425000
Exact mass
426.142701
XLogP
3.7883
TPSA
113.0300
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 8.90000000 nM
1 activity record(s) imported
InChIKey
MWAWVTYQASXVJZ-QGZVFWFLSA-N
SMILES
COc1cc(CCC[C@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccco2)oc1C
Aliases
BDBM50543518 (preferred) (R)-(+)-5-[3-[4-[2-(2-furyl)-5-methyl-4-oxazolylmethoxy]-3-methoxyphenyl]propyl]-2,4-oxazolidinedione (source_name) BDBM50543518 (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:BDBM50543518 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543518 Open - 10.1016/j.bmc.2019.115263 PMID: 32008883
PubChem CID9802536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CCC[C@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccco2)oc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060024/BDB060024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060024/BDB060024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060024/BDB060024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060024/BDB060024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060024/BDB060024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50543518 EC50 8.9 nM Very high DOI: 10.1016/j.bmc.2019.115263
PMID: 32008883 		1