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BDBM50314045

E3L052105
Internal ID: BDB052105
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052105/BDB052105.sdf
Basic Properties
Compound ID
E3L052105
Internal ID
BDB052105
Molecular formula
C21H19NO4S2
Molecular weight
413.520000
Exact mass
413.075550
XLogP
4.2499
TPSA
66.8400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1319.00000000 nM
1 activity record(s) imported
InChIKey
WSADNYYSESYYNB-LDADJPATSA-N
SMILES
Cc1ccc(COc2ccccc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
Aliases
BDBM50314045 (preferred) (E)-3-(5-(2-(4-methylbenzyloxy)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid (source_name) BDBM50314045 (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:BDBM50314045 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50314045 Open - 10.1016/j.ejmech.2009.09.042 PMID: 19879669
PubChem CID1543988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(COc2ccccc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052105/BDB052105.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052105/BDB052105.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052105/BDB052105.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052105/BDB052105.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052105/BDB052105.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50314045 IC50 1319 nM Low DOI: 10.1016/j.ejmech.2009.09.042
PMID: 19879669 		1