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BDBM50487762

E3L057667
Internal ID: BDB057667
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057667/BDB057667.sdf
Basic Properties
Compound ID
E3L057667
Internal ID
BDB057667
Molecular formula
C13H13NO5S
Molecular weight
295.316000
Exact mass
295.051444
XLogP
1.1717
TPSA
83.9100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 9000.00000000 nM
1 activity record(s) imported
InChIKey
RBULWEAAKVPTDT-UHFFFAOYSA-N
SMILES
COC(=O)CN1C(=O)SC(Cc2ccc(O)cc2)C1=O
Aliases
BDBM50487762 (preferred) Methyl 2-[5-[(4-hydroxyphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (source_name) BDBM50487762 (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:BDBM50487762 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50487762 Open - 10.1007/s00044-010-9428-9
PubChem CID76319552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CN1C(=O)SC(Cc2ccc(O)cc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057667/BDB057667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057667/BDB057667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057667/BDB057667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057667/BDB057667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057667/BDB057667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50487762 EC50 9000 nM Low DOI: 10.1007/s00044-010-9428-9 1