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BDBM50314044

E3L052104
Internal ID: BDB052104
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052104/BDB052104.sdf
Basic Properties
Compound ID
E3L052104
Internal ID
BDB052104
Molecular formula
C13H9Cl2NO3S2
Molecular weight
362.259000
Exact mass
360.940091
XLogP
3.6693
TPSA
57.6100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 876.00000000 nM
1 activity record(s) imported
InChIKey
CNGJMAUHDZUGMC-BJMVGYQFSA-N
SMILES
O=C(O)CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S
Aliases
BDBM50314044 (preferred) (E)-3-(5-(2,4-dichlorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid (source_name) BDBM50314044 (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:BDBM50314044 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314044 Open - 10.1016/j.ejmech.2009.09.042 PMID: 19879669
PubChem CID1201193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052104/BDB052104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052104/BDB052104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052104/BDB052104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052104/BDB052104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052104/BDB052104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50314044 IC50 876 nM Moderate DOI: 10.1016/j.ejmech.2009.09.042
PMID: 19879669 		1