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BDBM50129717

E3L046248
Internal ID: BDB046248
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB046248/BDB046248.sdf
Basic Properties
Compound ID
E3L046248
Internal ID
BDB046248
Molecular formula
C22H30O3
Molecular weight
342.479000
Exact mass
342.219495
XLogP
5.9324
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 1
Activity summary
EC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
LPWCYKDBURUOIZ-HNBVHFCESA-N
SMILES
COc1c(\C(C)=C/C=C/C(C)=C/C(=O)O)cc(C(C)C)cc1C(C)C
Aliases
BDBM50129717 (preferred) 7-(3,5-Diisopropyl-2-methoxy-phenyl)-3-methyl-octa-2,4,6-trienoic acid (source_name) BDBM50129717 (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:BDBM50129717 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50129717 Open - 10.1021/jm020340q PMID: 12801232
PubChem CID10936808 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)cc1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046248/BDB046248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046248/BDB046248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046248/BDB046248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046248/BDB046248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046248/BDB046248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50129717 EC50 8 nM Very high DOI: 10.1021/jm020340q
PMID: 12801232 		1