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BDBM50143043

E3L046563
Internal ID: BDB046563
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046563/BDB046563.sdf
Basic Properties
Compound ID
E3L046563
Internal ID
BDB046563
Molecular formula
C25H21N3O3S
Molecular weight
443.528000
Exact mass
443.130363
XLogP
4.5577
TPSA
73.2200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
EC50 unknown 30230.00000000 nM
1 activity record(s) imported
InChIKey
OGJMMQPQOZOCQR-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(Cc2ccc(OCc3nc4ccccc4n3Cc3ccccc3)cc2)S1
Aliases
BDBM50143043 (preferred) 5-[[4-[(1-Benzylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50143043 (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:BDBM50143043 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50143043 Open - 10.1016/j.ejmech.2015.12.049 PMID: 26774923
PubChem CID127027730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(Cc2ccc(OCc3nc4ccccc4n3Cc3ccccc3)cc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046563/BDB046563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046563/BDB046563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046563/BDB046563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046563/BDB046563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046563/BDB046563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50143043 EC50 30230 nM Low DOI: 10.1016/j.ejmech.2015.12.049
PMID: 26774923 		1