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Indeglitazar

E3L063672
Internal ID: BDB063672
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063672/BDB063672.sdf
Basic Properties
Compound ID
E3L063672
Internal ID
BDB063672
Molecular formula
C19H19NO6S
Molecular weight
389.429000
Exact mass
389.093308
XLogP
2.9127
TPSA
94.8300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 920.00000000 nM
4 activity record(s) imported
InChIKey
YMPALHOKRBVHOJ-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1
Aliases
BDBM50625679 (preferred) Indeglitazar (source_name) BDBM50625679 (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:BDBM50625679 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50625679 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50625679 Open - 10.1016/j.bmc.2023.117533 PMID: 37976807
PubChem CID11395145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063672/BDB063672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063672/BDB063672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063672/BDB063672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063672/BDB063672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063672/BDB063672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50625679 EC50 1150 nM Low DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50625679 EC50 980 nM Moderate DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50625679 EC50 1030 nM Low DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50625679 EC50 920 nM Moderate DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1