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BDBM50373025

E3L054342
Internal ID: BDB054342
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054342/BDB054342.sdf
Basic Properties
Compound ID
E3L054342
Internal ID
BDB054342
Molecular formula
C20H27NO4
Molecular weight
345.439000
Exact mass
345.194008
XLogP
4.6327
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 300.00000000 nM
2 activity record(s) imported
InChIKey
VHJXSWUPBIHUER-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)O
Aliases
BDBM50373025 (preferred) 2-Methyl-2-[6-(5-methyl-2-phenyl-1,3-oxazol-4-yl)hexoxy]propanoic acid (source_name) BDBM50373025 (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:BDBM50373025 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50373025 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373025 Open - 10.1016/j.bmcl.2008.01.086 PMID: 18280733
PubChem CID21866827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054342/BDB054342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054342/BDB054342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054342/BDB054342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054342/BDB054342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054342/BDB054342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373025 EC50 300 nM Moderate DOI: 10.1016/j.bmcl.2008.01.086
PMID: 18280733 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50373025 EC50 300 nM Moderate DOI: 10.1016/j.bmcl.2008.01.086
PMID: 18280733 		1