< Back to small molecule database

BDBM50191611

E3L047978
Internal ID: BDB047978
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047978/BDB047978.sdf
Basic Properties
Compound ID
E3L047978
Internal ID
BDB047978
Molecular formula
C20H18O4
Molecular weight
322.360000
Exact mass
322.120509
XLogP
3.6466
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
PNKYVTUJAHEYNV-UHFFFAOYSA-N
SMILES
CCOC(=O)CC1=C(c2ccccc2)c2ccc(OC)cc2C1=O
Aliases
BDBM50191611 (preferred) (6-methoxy-1-oxo-3-phenyl-1H-inden-2-yl)acetic acid ethyl ester (source_name) BDBM50191611 (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:BDBM50191611 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191611 Open - 10.1021/jm060389m PMID: 16854085
PubChem CID11845277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CC1=C(c2ccccc2)c2ccc(OC)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047978/BDB047978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047978/BDB047978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047978/BDB047978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047978/BDB047978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047978/BDB047978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50191611 EC50 300 nM Moderate DOI: 10.1021/jm060389m
PMID: 16854085 		1