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Rivoglitazone

E3L056775
Internal ID: BDB056775
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056775/BDB056775.sdf
Basic Properties
Compound ID
E3L056775
Internal ID
BDB056775
Molecular formula
C20H19N3O4S
Molecular weight
397.456000
Exact mass
397.109627
XLogP
3.0550
TPSA
82.4500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
XMSXOLDPMGMWTH-UHFFFAOYSA-N
SMILES
COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1
Aliases
BDBM50450235 (preferred) Rivoglitazone (source_name) BDBM50450235 (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:BDBM50450235 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50450235 Open - 10.1016/j.bmc.2018.09.006 PMID: 30241907
PubChem CID3055168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2nc(COc3ccc(CC4SC(=O)NC4=O)cc3)n(C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056775/BDB056775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056775/BDB056775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056775/BDB056775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056775/BDB056775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056775/BDB056775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50450235 EC50 43 nM High DOI: 10.1016/j.bmc.2018.09.006
PMID: 30241907 		1