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BDBM50129724

E3L046255
Internal ID: BDB046255
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046255/BDB046255.sdf
Basic Properties
Compound ID
E3L046255
Internal ID
BDB046255
Molecular formula
C24H34O3
Molecular weight
370.533000
Exact mass
370.250795
XLogP
6.7126
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
27 / 1
Activity summary
EC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
TYMBNWYPCYSZOZ-RSMBVSHGSA-N
SMILES
CCCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)C)cc1C(C)C
Aliases
BDBM50129724 (preferred) 7-(3,5-Diisopropyl-2-propoxy-phenyl)-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129724 (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:BDBM50129724 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129724 Open - 10.1021/jm020340q PMID: 12801232
PubChem CID11079184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)C)cc1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046255/BDB046255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046255/BDB046255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046255/BDB046255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046255/BDB046255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046255/BDB046255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129724 EC50 5 nM Very high DOI: 10.1021/jm020340q
PMID: 12801232 		1