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BDBM50184250

E3L047772
Internal ID: BDB047772
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047772/BDB047772.sdf
Basic Properties
Compound ID
E3L047772
Internal ID
BDB047772
Molecular formula
C24H24F6N2O4
Molecular weight
518.454000
Exact mass
518.164027
XLogP
6.3503
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
XNZXFVFJRAJUDY-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50184250 (preferred) 2-(4-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)-2-(trifluoromethyl)phenyl)acetic acid (source_name) BDBM50184250 (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:BDBM50184250 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184250 Open - 10.1016/j.bmcl.2006.02.050 PMID: 16529931
PubChem CID44412006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047772/BDB047772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047772/BDB047772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047772/BDB047772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047772/BDB047772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047772/BDB047772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184250 IC50 140 nM Moderate DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1