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BDBM50319266

E3L052513
Internal ID: BDB052513
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052513/BDB052513.sdf
Basic Properties
Compound ID
E3L052513
Internal ID
BDB052513
Molecular formula
C24H32N2O4
Molecular weight
412.530000
Exact mass
412.236208
XLogP
4.3961
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
30 / 2
Activity summary
EC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
BOKABWIDLFTABK-UHFFFAOYSA-N
SMILES
CCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)O)cc1
Aliases
BDBM50319266 (preferred) 2-(4-(((2-(2,4-Dimethylphenylamino)-2-oxoethyl)(propyl)amino)methyl)phenoxy)-2-methylpropanoic acid (source_name) BDBM50319266 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50319266 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319266 Open - 10.1016/j.bmcl.2010.04.019 PMID: 20452212
PubChem CID46890418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CC(=O)Nc1ccc(C)cc1C)Cc1ccc(OC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052513/BDB052513.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052513/BDB052513.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052513/BDB052513.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052513/BDB052513.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052513/BDB052513.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50319266 EC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2010.04.019
PMID: 20452212 		1