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BDBM50319275

E3L052522
Internal ID: BDB052522
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052522/BDB052522.sdf
Basic Properties
Compound ID
E3L052522
Internal ID
BDB052522
Molecular formula
C25H28N2O5
Molecular weight
436.508000
Exact mass
436.199822
XLogP
3.8402
TPSA
92.0100
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
OJQFXZXJQWMGHN-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CN(CC(=O)NCc2ccccc2)Cc2ccco2)cc1)C(=O)O
Aliases
BDBM50319275 (preferred) 2-(4-(((2-(Benzylamino)-2-oxoethyl)(furan-2-ylmethyl)amino)methyl)phenoxy)-2-methylpropanoic acid (source_name) BDBM50319275 (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:BDBM50319275 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319275 Open - 10.1016/j.bmcl.2010.04.019 PMID: 20452212
PubChem CID46890511 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CN(CC(=O)NCc2ccccc2)Cc2ccco2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052522/BDB052522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052522/BDB052522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052522/BDB052522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052522/BDB052522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052522/BDB052522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50319275 EC50 13000 nM Low DOI: 10.1016/j.bmcl.2010.04.019
PMID: 20452212 		1