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BDBM50266609

E3L050382
Internal ID: BDB050382
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050382/BDB050382.sdf
Basic Properties
Compound ID
E3L050382
Internal ID
BDB050382
Molecular formula
C23H18N2O8
Molecular weight
450.403000
Exact mass
450.106316
XLogP
4.0727
TPSA
134.9100
HBA / HBD
9 / 0
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 3550.00000000 nM
1 activity record(s) imported
InChIKey
YLDFFMCYPPMSHA-UHFFFAOYSA-N
SMILES
COC(=O)c1cc2ccc(OCCc3nc(-c4cccc([N+](=O)[O-])c4)oc3C)cc2oc1=O
Aliases
BDBM50266609 (preferred) Methyl 7-(2-(5-methyl-2-(3-nitrophenyl)oxazol-4-yl)ethoxy)-2-oxo-2H-chromene-3-carboxylate (source_name) BDBM50266609 (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:BDBM50266609 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266609 Open - 10.1016/j.ejmech.2008.01.029 PMID: 18329751
PubChem CID25149128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc2ccc(OCCc3nc(-c4cccc([N+](=O)[O-])c4)oc3C)cc2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050382/BDB050382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050382/BDB050382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050382/BDB050382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050382/BDB050382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050382/BDB050382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266609 EC50 3550 nM Low DOI: 10.1016/j.ejmech.2008.01.029
PMID: 18329751 		1