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BDBM50184272

E3L047782
Internal ID: BDB047782
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047782/BDB047782.sdf
Basic Properties
Compound ID
E3L047782
Internal ID
BDB047782
Molecular formula
C22H21F3N4O4
Molecular weight
462.428000
Exact mass
462.151490
XLogP
4.6400
TPSA
103.2700
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
CQTCWVWUQDCTSG-UHFFFAOYSA-N
SMILES
CCCc1c(OCCCn2nnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
Aliases
BDBM50184272 (preferred) 2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-benzo[d][1,2,3]triazol-5-yl)acetic acid (source_name) BDBM50184272 (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:BDBM50184272 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184272 Open - 10.1016/j.bmcl.2006.02.050 PMID: 16529931
PubChem CID11705301 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1c(OCCCn2nnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047782/BDB047782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047782/BDB047782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047782/BDB047782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047782/BDB047782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047782/BDB047782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50184272 IC50 4400 nM Low DOI: 10.1016/j.bmcl.2006.02.050
PMID: 16529931 		1