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BDBM50191604

E3L047971
Internal ID: BDB047971
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047971/BDB047971.sdf
Basic Properties
Compound ID
E3L047971
Internal ID
BDB047971
Molecular formula
C19H18O3
Molecular weight
294.350000
Exact mass
294.125594
XLogP
3.6163
TPSA
35.5300
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XSRXKQDWXQCVGE-UHFFFAOYSA-N
SMILES
CCOC(=O)C1=C(c2ccccc2)c2ccc(OC)cc2C1
Aliases
BDBM50191604 (preferred) 6-methoxy-3-phenyl-1H-indene-2-carboxylic acid ethyl ester (source_name) BDBM50191604 (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:BDBM50191604 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191604 Open - 10.1021/jm060389m PMID: 16854085
PubChem CID11845112 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 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047971/BDB047971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047971/BDB047971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047971/BDB047971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047971/BDB047971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047971/BDB047971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50191604 EC50 >10000 nM Low DOI: 10.1021/jm060389m
PMID: 16854085 		1