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BDBM50402002

E3L055168
Internal ID: BDB055168
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055168/BDB055168.sdf
Basic Properties
Compound ID
E3L055168
Internal ID
BDB055168
Molecular formula
C24H22O5
Molecular weight
390.435000
Exact mass
390.146724
XLogP
4.7386
TPSA
72.8300
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
BTZOLPOBEGTORZ-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(COc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
Aliases
BDBM50402002 (preferred) 2-[4-[(4-Benzoylphenoxy)methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50402002 (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:BDBM50402002 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402002 Open - 10.1016/j.bmcl.2012.09.111 PMID: 23102891
PubChem CID71461229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(COc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055168/BDB055168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055168/BDB055168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055168/BDB055168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055168/BDB055168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055168/BDB055168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50402002 EC50 5400 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1