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BDBM50319274

E3L052521
Internal ID: BDB052521
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052521/BDB052521.sdf
Basic Properties
Compound ID
E3L052521
Internal ID
BDB052521
Molecular formula
C23H25N3O5
Molecular weight
423.469000
Exact mass
423.179421
XLogP
3.5575
TPSA
104.9000
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 3
Activity summary
EC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
AIQGGWZPGKNVFO-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CN(CC(=O)Nc2ccccn2)Cc2ccco2)cc1)C(=O)O
Aliases
BDBM50319274 (preferred) 2-(4-(((Furan-2-ylmethyl)(2-oxo-2-(pyridin-2-ylamino)ethyl)amino)methyl)phenoxy)-2-methylpropanoic acid (source_name) BDBM50319274 (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:BDBM50319274 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50319274 Open - 10.1016/j.bmcl.2010.04.019 PMID: 20452212
PubChem CID46890510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CN(CC(=O)Nc2ccccn2)Cc2ccco2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052521/BDB052521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052521/BDB052521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052521/BDB052521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052521/BDB052521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052521/BDB052521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50319274 EC50 >25000 nM Low DOI: 10.1016/j.bmcl.2010.04.019
PMID: 20452212 		1