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BDBM50402001

E3L055167
Internal ID: BDB055167
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055167/BDB055167.sdf
Basic Properties
Compound ID
E3L055167
Internal ID
BDB055167
Molecular formula
C25H24O5
Molecular weight
404.462000
Exact mass
404.162374
XLogP
4.7811
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 54600.00000000 nM
1 activity record(s) imported
InChIKey
XDQCXGIQDHMEQA-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50402001 (preferred) 2-[4-[2-(4-Benzoylphenoxy)ethyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50402001 (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:BDBM50402001 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402001 Open - 10.1016/j.bmcl.2012.09.111 PMID: 23102891
PubChem CID71459495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055167/BDB055167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055167/BDB055167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055167/BDB055167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055167/BDB055167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055167/BDB055167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50402001 EC50 54600 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1