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BDBM50271612

E3L050579
Internal ID: BDB050579
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050579/BDB050579.sdf
Basic Properties
Compound ID
E3L050579
Internal ID
BDB050579
Molecular formula
C19H17N3O3S
Molecular weight
367.430000
Exact mass
367.099062
XLogP
3.0094
TPSA
73.2200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 2320.00000000 nM
1 activity record(s) imported
InChIKey
PXKNQYRSNVTRNQ-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(Cc2ccc(OCCn3cnc4ccccc43)cc2)S1
Aliases
BDBM50271612 (preferred) 5-[[4-[2-(Benzimidazol-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50271612 (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:BDBM50271612 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50271612 Open - 10.1016/j.bmcl.2018.03.051 PMID: 29615345
PubChem CID145962164 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(Cc2ccc(OCCn3cnc4ccccc43)cc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050579/BDB050579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050579/BDB050579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050579/BDB050579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050579/BDB050579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050579/BDB050579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50271612 EC50 2320 nM Low DOI: 10.1016/j.bmcl.2018.03.051
PMID: 29615345 		1