< Back to small molecule database

Muraglitazar metabolite M16

E3L054412
Internal ID: BDB054412
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054412/BDB054412.sdf
Basic Properties
Compound ID
E3L054412
Internal ID
BDB054412
Molecular formula
C29H28N2O9
Molecular weight
548.548000
Exact mass
548.179480
XLogP
3.7652
TPSA
139.7500
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 3
Activity summary
IC50 > 15000.00000000 nM
4 activity record(s) imported
InChIKey
OSAQGXMPWVOCKW-UHFFFAOYSA-N
SMILES
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCC(=O)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1
Aliases
BDBM50376410 (preferred) Muraglitazar metabolite M16 (source_name) BDBM50376410 (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:BDBM50376410 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50376410 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376410 Open - 10.1124/dmd.106.012450 PMID: 17062777
PubChem CID44448593 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)N(C(C)=O)C(=O)c3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054412/BDB054412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054412/BDB054412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054412/BDB054412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054412/BDB054412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054412/BDB054412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376410 IC50 >15000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376410 EC50 >25000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376410 IC50 >15000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376410 IC50 >25000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1