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BDBM50383924

E3L054671
Internal ID: BDB054671
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054671/BDB054671.sdf
Basic Properties
Compound ID
E3L054671
Internal ID
BDB054671
Molecular formula
C25H6F3O2
Molecular weight
395.315000
Exact mass
395.031989
XLogP
5.3674
TPSA
39.8000
HBA / HBD
0 / 0
Rotatable bonds
7
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 3330.00000000 nM
2 activity record(s) imported
InChIKey
INXFXSFHZZLNPT-UHFFFAOYSA-N
SMILES
[C]C([C])=[C][C][C]/C([C])=[C]/[C]c1c([O])cc(/[C]=[C]/c2ccc(C(F)(F)F)cc2)cc1[O]
Aliases
BDBM50383924 (preferred) BDBM50383924 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50383924 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50383924 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50383924 Open - 10.1016/j.bmcl.2012.04.062 PMID: 22579420
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C]C([C])=[C][C][C]/C([C])=[C]/[C]c1c([O])cc(/[C]=[C]/c2ccc(C(F)(F)F)cc2)cc1[O] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054671/BDB054671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054671/BDB054671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054671/BDB054671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054671/BDB054671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054671/BDB054671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50383924 IC50 3330 nM Low DOI: 10.1016/j.bmcl.2012.04.062
PMID: 22579420 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50383924 IC50 8100 nM Low DOI: 10.1016/j.bmcl.2012.04.062
PMID: 22579420 		1