< Back to small molecule database

BDBM50266595

E3L050378
Internal ID: BDB050378
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050378/BDB050378.sdf
Basic Properties
Compound ID
E3L050378
Internal ID
BDB050378
Molecular formula
C23H18FNO6
Molecular weight
423.396000
Exact mass
423.111816
XLogP
4.3036
TPSA
91.7700
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
UIJQZHSNOPZSMY-UHFFFAOYSA-N
SMILES
COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2oc1=O
Aliases
BDBM50266595 (preferred) Methyl 7-(2-(2-(4-fluorophenyl)-5-methyloxazol-4-yl)ethoxy)-2-oxo-2H-chromene-3-carboxylate (source_name) BDBM50266595 (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:BDBM50266595 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50266595 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266595 Open - 10.1016/j.ejmech.2008.01.029 PMID: 18329751
PubChem CID25148013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050378/BDB050378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050378/BDB050378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050378/BDB050378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050378/BDB050378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050378/BDB050378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50266595 EC50 70 nM High DOI: 10.1016/j.ejmech.2008.01.029
PMID: 18329751 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50266595 EC50 1620 nM Low DOI: 10.1016/j.ejmech.2008.01.029
PMID: 18329751 		1