< Back to small molecule database

BDBM50320884

E3L052544
Internal ID: BDB052544
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052544/BDB052544.sdf
Basic Properties
Compound ID
E3L052544
Internal ID
BDB052544
Molecular formula
C18H14ClNO4S2
Molecular weight
407.900000
Exact mass
407.005278
XLogP
3.9800
TPSA
71.5200
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 43000.00000000 nM
1 activity record(s) imported
InChIKey
JYUNPCQNWMVFGH-YBEGLDIGSA-N
SMILES
CS(=O)(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1
Aliases
BDBM50320884 (preferred) 3-(3-Chloro-benzyl)-5-(4-methanesulfonyl-benzylidene)-thiazolidine-2,4-dione (source_name) BDBM50320884 (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:BDBM50320884 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50320884 Open - 10.1016/j.bmc.2010.04.045 PMID: 20471839
PubChem CID46845962 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Cl)c3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052544/BDB052544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052544/BDB052544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052544/BDB052544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052544/BDB052544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052544/BDB052544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50320884 Ki 43000 nM Low DOI: 10.1016/j.bmc.2010.04.045
PMID: 20471839 		1