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O-Demethyl muraglitazar

E3L054416
Internal ID: BDB054416
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054416/BDB054416.sdf
Basic Properties
Compound ID
E3L054416
Internal ID
BDB054416
Molecular formula
C28H26N2O7
Molecular weight
502.523000
Exact mass
502.174001
XLogP
5.0627
TPSA
122.3300
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 3740.00000000 nM
4 activity record(s) imported
InChIKey
IDSGPTAKWHAXDL-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2ccc(O)cc2)cc1
Aliases
BDBM50376414 (preferred) O-Demethyl muraglitazar (source_name) BDBM50376414 (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:BDBM50376414 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50376414 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376414 Open - 10.1124/dmd.106.012450 PMID: 17062777
PubChem CID44448345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2ccc(O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054416/BDB054416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054416/BDB054416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054416/BDB054416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054416/BDB054416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054416/BDB054416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376414 IC50 3740 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376414 EC50 6890 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376414 IC50 >15000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376414 IC50 >25000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1