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BDBM50309073

E3L051765
Internal ID: BDB051765
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051765/BDB051765.sdf
Basic Properties
Compound ID
E3L051765
Internal ID
BDB051765
Molecular formula
C22H26N2O4
Molecular weight
382.460000
Exact mass
382.189257
XLogP
4.4931
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
12
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
VYNRFQQHZVARSA-QZSBGCPTSA-N
SMILES
C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccccc1
Aliases
BDBM50309073 (preferred) (4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid (source_name) BDBM50309073 (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:BDBM50309073 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309073 Open - 10.1016/j.bmcl.2009.12.022 PMID: 20022492
PubChem CID46229742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051765/BDB051765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051765/BDB051765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051765/BDB051765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051765/BDB051765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051765/BDB051765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50309073 EC50 2300 nM Low DOI: 10.1016/j.bmcl.2009.12.022
PMID: 20022492 		1