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Pioglitazone, (S)-

E3L014353
Internal ID: BDB014353
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB014353/BDB014353.sdf
Basic Properties
Compound ID
E3L014353
Internal ID
BDB014353
Molecular formula
C19H20N2O3S
Molecular weight
356.447000
Exact mass
356.119463
XLogP
3.1596
TPSA
68.2900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 3470.00000000 nM
2 activity record(s) imported
InChIKey
HYAFETHFCAUJAY-KRWDZBQOSA-N
SMILES
CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1
Aliases
BDBM331829 (preferred) Pioglitazone, (S)- (source_name) BDBM331829 (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:BDBM331829 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM331829 Open - 10.7270/Q29025WW; 10.7270/Q2P2728K
PubChem CID29010893 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014353/BDB014353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014353/BDB014353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014353/BDB014353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014353/BDB014353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014353/BDB014353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM331829 EC50 3470 nM Low DOI: 10.7270/Q2P2728K 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM331829 EC50 3470 nM Low DOI: 10.7270/Q29025WW 1