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BDBM50272988

E3L050613
Internal ID: BDB050613
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050613/BDB050613.sdf
Basic Properties
Compound ID
E3L050613
Internal ID
BDB050613
Molecular formula
C22H21FO3
Molecular weight
352.405000
Exact mass
352.147473
XLogP
5.4153
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
CGFBDMOUJWFUTH-XNTDXEJSSA-N
SMILES
CC(C)(C)Oc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
Aliases
BDBM50272988 (preferred) (E)-2-(1-(4-tert-Butoxybenzylidene)-5-fluoro-1H-inden-3-yl)ethanoicacid (source_name) BDBM50272988 (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:BDBM50272988 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50272988 Open - 10.1021/jm700969c PMID: 18665581
PubChem CID25034330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)Oc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050613/BDB050613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050613/BDB050613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050613/BDB050613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050613/BDB050613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050613/BDB050613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50272988 EC50 1900 nM Low DOI: 10.1021/jm700969c
PMID: 18665581 		1