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BDBM50320887

E3L052547
Internal ID: BDB052547
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052547/BDB052547.sdf
Basic Properties
Compound ID
E3L052547
Internal ID
BDB052547
Molecular formula
C17H9Cl3FNO2S
Molecular weight
416.688000
Exact mass
414.940361
XLogP
6.0224
TPSA
37.3800
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 4000.00000000 nM
1 activity record(s) imported
InChIKey
WDQIIVBHQBXZQG-UUASQNMZSA-N
SMILES
O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1Cc1c(F)cccc1Cl
Aliases
BDBM50320887 (preferred) 3-(2-Chloro-6-fluoro-benzyl)-5-(2,4-dichlorobenzylidene)-thiazolidine-2,4-dione (source_name) BDBM50320887 (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:BDBM50320887 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50320887 Open - 10.1016/j.bmc.2010.04.045 PMID: 20471839
PubChem CID46845965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1S/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1Cc1c(F)cccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052547/BDB052547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052547/BDB052547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052547/BDB052547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052547/BDB052547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052547/BDB052547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50320887 Ki 4000 nM Low DOI: 10.1016/j.bmc.2010.04.045
PMID: 20471839 		1