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BDBM50132582

E3L046425
Internal ID: BDB046425
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046425/BDB046425.sdf
Basic Properties
Compound ID
E3L046425
Internal ID
BDB046425
Molecular formula
C27H37F3O3
Molecular weight
466.584000
Exact mass
466.269480
XLogP
7.9933
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 1
Activity summary
EC50 unknown 359.00000000 nM
1 activity record(s) imported
InChIKey
BQLBHCZTEOUMEY-FETGSKBQSA-N
SMILES
CCCCOc1c(\C(C)=C/C=C/C(=C/C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
Aliases
BDBM50132582 (preferred) (2Z,4E,6Z)-7-(2-Butoxy-3,5-di-tert-butyl-phenyl)-3-trifluoromethyl-octa-2,4,6-trienoic acid (source_name) BDBM50132582 (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:BDBM50132582 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132582 Open - 10.1016/s0960-894x(03)00703-0 PMID: 12951091
PubChem CID44338305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOc1c(\C(C)=C/C=C/C(=C/C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046425/BDB046425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046425/BDB046425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046425/BDB046425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046425/BDB046425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046425/BDB046425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132582 EC50 359 nM Moderate DOI: 10.1016/s0960-894x(03)00703-0
PMID: 12951091 		1