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Leriglitazone

E3L059522
Internal ID: BDB059522
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059522/BDB059522.sdf
Basic Properties
Compound ID
E3L059522
Internal ID
BDB059522
Molecular formula
C19H20N2O4S
Molecular weight
372.446000
Exact mass
372.114378
XLogP
2.6505
TPSA
88.5200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 680.00000000 nM
12 activity record(s) imported
InChIKey
OXVFDZYQLGRLCD-UHFFFAOYSA-N
SMILES
CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
Aliases
BDBM50530214 (preferred) Leriglitazone (source_name) BDBM50530214 (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:BDBM50530214 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50530214 Open - 10.1021/acs.jmedchem.8b01573 PMID: 30676741
PubChem CID4147757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)c1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059522/BDB059522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059522/BDB059522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059522/BDB059522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059522/BDB059522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059522/BDB059522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530214 IC50 13000 nM Low DOI: 10.1021/acs.jmedchem.8b01573
PMID: 30676741 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530214 EC50 680 nM Moderate DOI: 10.1021/acs.jmedchem.8b01573
PMID: 30676741 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530214 EC50 1300 nM Low DOI: 10.1021/acs.jmedchem.8b01573
PMID: 30676741 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530214 EC50 2100 nM Low DOI: 10.1021/acs.jmedchem.8b01573
PMID: 30676741 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530214 Kd 708 nM Moderate DOI: 10.1021/acs.jmedchem.8b01573
PMID: 30676741 		2 source records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50530214 Ki 1200 nM Low DOI: 10.1021/acs.jmedchem.8b01573
PMID: 30676741 		2 source records