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BDBM50143016

E3L046562
Internal ID: BDB046562
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046562/BDB046562.sdf
Basic Properties
Compound ID
E3L046562
Internal ID
BDB046562
Molecular formula
C17H14BrNO3S
Molecular weight
392.274000
Exact mass
390.987776
XLogP
3.9222
TPSA
55.4000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 17030.00000000 nM
1 activity record(s) imported
InChIKey
NMCXQNCIPUROBB-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(Cc2ccc(OCc3ccc(Br)cc3)cc2)S1
Aliases
BDBM50143016 (preferred) 5-[[4-[(4-Bromophenyl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50143016 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50143016 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50143016 Open - 10.1016/j.ejmech.2015.12.049 PMID: 26774923
PubChem CID127025858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(Cc2ccc(OCc3ccc(Br)cc3)cc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046562/BDB046562.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046562/BDB046562.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046562/BDB046562.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046562/BDB046562.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046562/BDB046562.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50143016 EC50 17030 nM Low DOI: 10.1016/j.ejmech.2015.12.049
PMID: 26774923 		1