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12-Hydroxy-O-demethyl muraglitazar

E3L054414
Internal ID: BDB054414
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054414/BDB054414.sdf
Basic Properties
Compound ID
E3L054414
Internal ID
BDB054414
Molecular formula
C28H26N2O8
Molecular weight
518.522000
Exact mass
518.168916
XLogP
4.2466
TPSA
142.5600
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 15000.00000000 nM
4 activity record(s) imported
InChIKey
YIRXLRFQQYZVHN-UHFFFAOYSA-N
SMILES
O=C(O)CN(Cc1ccc(OCCc2nc(-c3ccccc3)oc2CO)cc1)C(=O)Oc1ccc(O)cc1
Aliases
BDBM50376412 (preferred) 12-Hydroxy-O-demethyl muraglitazar (source_name) BDBM50376412 (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:BDBM50376412 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50376412 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376412 Open - 10.1124/dmd.106.012450 PMID: 17062777
PubChem CID44448484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(Cc1ccc(OCCc2nc(-c3ccccc3)oc2CO)cc1)C(=O)Oc1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054414/BDB054414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054414/BDB054414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054414/BDB054414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054414/BDB054414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054414/BDB054414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376412 IC50 >15000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376412 EC50 18100 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376412 IC50 >15000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376412 IC50 >25000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1