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12-Hydroxy muraglitazar

E3L054417
Internal ID: BDB054417
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054417/BDB054417.sdf
Basic Properties
Compound ID
E3L054417
Internal ID
BDB054417
Molecular formula
C29H28N2O8
Molecular weight
532.549000
Exact mass
532.184566
XLogP
4.5496
TPSA
131.5600
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 1940.00000000 nM
4 activity record(s) imported
InChIKey
SZQYQVHETQTNHR-UHFFFAOYSA-N
SMILES
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3CO)cc2)cc1
Aliases
BDBM50376415 (preferred) 12-Hydroxy muraglitazar (source_name) BDBM50376415 (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:BDBM50376415 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50376415 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50376415 Open - 10.1124/dmd.106.012450 PMID: 17062777
PubChem CID44448403 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(OCCc3nc(-c4ccccc4)oc3CO)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054417/BDB054417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054417/BDB054417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054417/BDB054417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054417/BDB054417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054417/BDB054417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376415 IC50 3090 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50376415 EC50 1940 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376415 IC50 >25000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50376415 IC50 >15000 nM Low DOI: 10.1124/dmd.106.012450
PMID: 17062777 		1