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BDBM50132583

E3L046426
Internal ID: BDB046426
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046426/BDB046426.sdf
Basic Properties
Compound ID
E3L046426
Internal ID
BDB046426
Molecular formula
C25H33F3O3
Molecular weight
438.530000
Exact mass
438.238180
XLogP
7.2131
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 1
Activity summary
EC50 unknown 167.00000000 nM
1 activity record(s) imported
InChIKey
IOTZBRPLBMULMD-KLGKYMQISA-N
SMILES
CCOc1c(\C(=C/C=C/C(C)=C/C(=O)O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
Aliases
BDBM50132583 (preferred) (2E,4E,6E)-3-methyl-7-(2-ethoxy-3,5-di-tert-butylphenyl)-8,8,8-trifluoroocta-2,4,6-trienoic acid (source_name) BDBM50132583 (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:BDBM50132583 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50132583 Open - 10.1016/s0960-894x(03)00703-0 PMID: 12951091
PubChem CID10274852 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(\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/BDB046426/BDB046426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046426/BDB046426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046426/BDB046426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046426/BDB046426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046426/BDB046426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50132583 EC50 167 nM Moderate DOI: 10.1016/s0960-894x(03)00703-0
PMID: 12951091 		1