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BDBM50129719

E3L046250
Internal ID: BDB046250
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046250/BDB046250.sdf
Basic Properties
Compound ID
E3L046250
Internal ID
BDB046250
Molecular formula
C24H34O3
Molecular weight
370.533000
Exact mass
370.250795
XLogP
6.2806
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 1
Activity summary
EC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
MESVMRRPHFEFOB-CABFJEEQSA-N
SMILES
COc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
Aliases
BDBM50129719 (preferred) 7-(3,5-Di-tert-butyl-2-methoxy-phenyl)-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129719 (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:BDBM50129719 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129719 Open - 10.1021/jm020340q PMID: 12801232
PubChem CID9885730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046250/BDB046250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046250/BDB046250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046250/BDB046250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046250/BDB046250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046250/BDB046250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129719 EC50 7 nM Very high DOI: 10.1021/jm020340q
PMID: 12801232 		1