< Back to small molecule database

BDBM50191610

E3L047977
Internal ID: BDB047977
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047977/BDB047977.sdf
Basic Properties
Compound ID
E3L047977
Internal ID
BDB047977
Molecular formula
C25H20O4
Molecular weight
384.431000
Exact mass
384.136159
XLogP
4.8269
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
YMMDDMVGFSDVEV-UHFFFAOYSA-N
SMILES
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccc3)cc2C1=O
Aliases
BDBM50191610 (preferred) 6-benzyloxy-1-oxo-3-phenyl-1H-indene-2-carboxylic acid ethyl ester (source_name) BDBM50191610 (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:BDBM50191610 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191610 Open - 10.1021/jm060389m PMID: 16854085
PubChem CID11845280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1=C(c2ccccc2)c2ccc(OCc3ccccc3)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047977/BDB047977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047977/BDB047977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047977/BDB047977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047977/BDB047977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047977/BDB047977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50191610 EC50 220 nM Moderate DOI: 10.1021/jm060389m
PMID: 16854085 		1