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BDBM50184266

E3L047780
Internal ID: BDB047780
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047780/BDB047780.sdf
Basic Properties
Compound ID
E3L047780
Internal ID
BDB047780
Molecular formula
C24H27F3N2O4
Molecular weight
464.484000
Exact mass
464.192292
XLogP
5.7216
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
DHBTWYCRACDCDH-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCN(CC)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50184266 (preferred) 2-(4-(Ethyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)phenyl)acetic acid (source_name) BDBM50184266 (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:BDBM50184266 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184266 Open - 10.1016/j.bmcl.2006.02.050 PMID: 16529931
PubChem CID44411789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCN(CC)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047780/BDB047780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047780/BDB047780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047780/BDB047780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047780/BDB047780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047780/BDB047780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184266 IC50 2600 nM Low DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1