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BDBM50129728

E3L046259
Internal ID: BDB046259
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046259/BDB046259.sdf
Basic Properties
Compound ID
E3L046259
Internal ID
BDB046259
Molecular formula
C25H36O3
Molecular weight
384.560000
Exact mass
384.266445
XLogP
6.6707
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 1
Activity summary
EC50 unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
UDGIIBLSAWJGEA-HNKNLTESSA-N
SMILES
CCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
Aliases
BDBM50129728 (preferred) 7-(3,5-Di-tert-butyl-2-ethoxy-phenyl)-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129728 (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:BDBM50129728 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129728 Open - 10.1016/s0960-894x(03)00703-0; 10.1021/jm020340q PMID: 12951091; 12801232
PubChem CID9952045 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/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/BDB046259/BDB046259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046259/BDB046259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046259/BDB046259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046259/BDB046259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046259/BDB046259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129728 EC50 2 nM Very high DOI: 10.1021/jm020340q
PMID: 12801232 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129728 EC50 2 nM Very high DOI: 10.1016/s0960-894x(03)00703-0
PMID: 12951091 		1