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BDBM50143045

E3L046565
Internal ID: BDB046565
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046565/BDB046565.sdf
Basic Properties
Compound ID
E3L046565
Internal ID
BDB046565
Molecular formula
C21H19N3O3S
Molecular weight
393.468000
Exact mass
393.114712
XLogP
3.6954
TPSA
73.2200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 4930.00000000 nM
1 activity record(s) imported
InChIKey
BJZVKFFTPXMECX-UHFFFAOYSA-N
SMILES
C=CCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc21
Aliases
BDBM50143045 (preferred) 5-[[4-[(1-Prop-2-enylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50143045 (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:BDBM50143045 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50143045 Open - 10.1016/j.ejmech.2015.12.049 PMID: 26774923
PubChem CID127025866 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046565/BDB046565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046565/BDB046565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046565/BDB046565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046565/BDB046565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046565/BDB046565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50143045 EC50 4930 nM Low DOI: 10.1016/j.ejmech.2015.12.049
PMID: 26774923 		1