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Ethyl 6-methoxy-1-oxo-3-phenyl-1H-indene-2-carboxylate

E3L047972
Internal ID: BDB047972
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047972/BDB047972.sdf
Basic Properties
Compound ID
E3L047972
Internal ID
BDB047972
Molecular formula
C19H16O4
Molecular weight
308.333000
Exact mass
308.104859
XLogP
3.2565
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
DBMSEVNERSOURI-UHFFFAOYSA-N
SMILES
CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O
Aliases
BDBM50191605 (preferred) Ethyl 6-methoxy-1-oxo-3-phenyl-1H-indene-2-carboxylate (source_name) BDBM50191605 (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:BDBM50191605 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50191605 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191605 Open - 10.1021/jm060389m PMID: 16854085
PubChem CID23249734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047972/BDB047972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047972/BDB047972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047972/BDB047972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047972/BDB047972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047972/BDB047972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50191605 EC50 >100000 nM Low DOI: 10.1021/jm060389m
PMID: 16854085 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50191605 EC50 300 nM Moderate DOI: 10.1021/jm060389m
PMID: 16854085 		1