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C35H36F3N3O5

E3L043786
Internal ID: BDB043786
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB043786/BDB043786.sdf
Basic Properties
Compound ID
E3L043786
Internal ID
BDB043786
Molecular formula
C35H36F3N3O5
Molecular weight
635.683000
Exact mass
635.260706
XLogP
7.3238
TPSA
102.6900
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
UEPVEQWUZJXOKB-DYQICHDWSA-N
SMILES
CCOC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccc(C(F)(F)F)cc1
Aliases
BDBM50013728 (preferred) C35H36F3N3O5 (source_name) BDBM50013728 (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:BDBM50013728 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50013728 Open - 10.1016/j.bmcl.2014.03.090 PMID: 24745969
PubChem CID11954219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043786/BDB043786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043786/BDB043786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043786/BDB043786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043786/BDB043786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043786/BDB043786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50013728 IC50 240 nM Moderate DOI: 10.1016/j.bmcl.2014.03.090
PMID: 24745969 		1