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Muraglitazar metabolite M9

E3L054413
Internal ID: BDB054413
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054413/BDB054413.sdf
Basic Properties
Compound ID
E3L054413
Internal ID
BDB054413
Molecular formula
C27H26N2O8
Molecular weight
506.511000
Exact mass
506.168916
XLogP
3.5063
TPSA
131.4700
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
37 / 3
Activity summary
IC50 > 15000.00000000 nM
4 activity record(s) imported
InChIKey
BCPYRWFJFPXIAV-UHFFFAOYSA-N
SMILES
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1
Aliases
BDBM50376411 (preferred) Muraglitazar metabolite M9 (source_name) BDBM50376411 (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:BDBM50376411 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50376411 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376411 Open - 10.1124/dmd.106.012450 PMID: 17062777
PubChem CID44448632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)NC(=O)c3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054413/BDB054413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054413/BDB054413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054413/BDB054413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054413/BDB054413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054413/BDB054413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376411 IC50 >15000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376411 EC50 >25000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376411 IC50 >25000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376411 IC50 >15000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1