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Isaglitazone

E3L063224
Internal ID: BDB063224
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063224/BDB063224.sdf
Basic Properties
Compound ID
E3L063224
Internal ID
BDB063224
Molecular formula
C21H16FNO3S
Molecular weight
381.428000
Exact mass
381.083493
XLogP
4.4520
TPSA
55.4000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 3000000.00000000 nM
1 activity record(s) imported
InChIKey
PKWDZWYVIHVNKS-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1
Aliases
BDBM50615199 (preferred) Isaglitazone (source_name) BDBM50615199 (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:BDBM50615199 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615199 Open - 10.7270/Q2CC14XZ PMID: 27988463
PubChem CID204109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063224/BDB063224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063224/BDB063224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063224/BDB063224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063224/BDB063224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063224/BDB063224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615199 EC50 3000000 nM Low DOI: 10.7270/Q2CC14XZ
PMID: 27988463 		1