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BDBM50487774

E3L057679
Internal ID: BDB057679
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057679/BDB057679.sdf
Basic Properties
Compound ID
E3L057679
Internal ID
BDB057679
Molecular formula
C15H12F3NO4S
Molecular weight
359.325000
Exact mass
359.043914
XLogP
3.3048
TPSA
63.6800
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
VNTWFZGOMRJLBF-XFFZJAGNSA-N
SMILES
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O
Aliases
BDBM50487774 (preferred) ethyl {(5Z)-2,4-dioxo-5-[4-(trifluoromethyl)benzylidene]-1,3-thiazolidin-3-yl}acetate (source_name) BDBM50487774 (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:BDBM50487774 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50487774 Open - 10.1007/s00044-010-9428-9
PubChem CID2287582 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057679/BDB057679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057679/BDB057679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057679/BDB057679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057679/BDB057679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057679/BDB057679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50487774 EC50 10000 nM Low DOI: 10.1007/s00044-010-9428-9 1