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BDBM79441

E3L003519
Internal ID: BDB003519
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003519/BDB003519.sdf
Basic Properties
Compound ID
E3L003519
Internal ID
BDB003519
Molecular formula
C22H16N2O6S
Molecular weight
436.445000
Exact mass
436.072907
XLogP
4.0371
TPSA
102.8500
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
KJRGLRRZBLODLA-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccco4)C3c3ccco3)sc2c1
Aliases
BDBM79441 (preferred) 1-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-furanyl)-3-[2-furanyl(oxo)methyl]-4-hydroxy-2H-pyrrol-5-one (source_name) BDBM79441 (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:BDBM79441 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79441 Open - 10.7270/Q2V40SP7; 10.7270/Q2KP80MW
PubChem CID91898262 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccco4)C3c3ccco3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003519/BDB003519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003519/BDB003519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003519/BDB003519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003519/BDB003519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003519/BDB003519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79441 IC50 3000 nM Low DOI: 10.7270/Q2KP80MW 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79441 IC50 8200 nM Low DOI: 10.7270/Q2V40SP7 1