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BDBM50349837

E3L053566
Internal ID: BDB053566
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB053566/BDB053566.sdf
Basic Properties
Compound ID
E3L053566
Internal ID
BDB053566
Molecular formula
C26H23NO5
Molecular weight
429.472000
Exact mass
429.157623
XLogP
4.5160
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
WLHBDCBOQFZHFQ-UHFFFAOYSA-N
SMILES
O=C(O)CCCOc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
Aliases
BDBM50349837 (preferred) 4-[4-[2-[4-(1,3-Dioxoisoindol-2-yl)phenyl]ethyl]phenoxy]butanoic acid (source_name) BDBM50349837 (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:BDBM50349837 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50349837 Open - 10.1016/j.bmc.2011.03.065 PMID: 21514830
PubChem CID56669680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCOc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053566/BDB053566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053566/BDB053566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053566/BDB053566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053566/BDB053566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053566/BDB053566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50349837 EC50 12000 nM Low DOI: 10.1016/j.bmc.2011.03.065
PMID: 21514830 		1