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BDBM50373913

E3L054360
Internal ID: BDB054360
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054360/BDB054360.sdf
Basic Properties
Compound ID
E3L054360
Internal ID
BDB054360
Molecular formula
C21H24F3NO5
Molecular weight
427.419000
Exact mass
427.160658
XLogP
4.8454
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
KAUNZIIPVKQMIZ-LDTOLXSISA-N
SMILES
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
Aliases
BDBM50373913 (preferred) BDBM50373913 (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:BDBM50373913 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373913 Open - 10.1016/j.bmc.2007.10.007 PMID: 17964792
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054360/BDB054360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054360/BDB054360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054360/BDB054360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054360/BDB054360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054360/BDB054360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373913 EC50 30 nM High DOI: 10.1016/j.bmc.2007.10.007
PMID: 17964792 		1