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BDBM50373912

E3L054359
Internal ID: BDB054359
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054359/BDB054359.sdf
Basic Properties
Compound ID
E3L054359
Internal ID
BDB054359
Molecular formula
C21H27NO6
Molecular weight
389.448000
Exact mass
389.183838
XLogP
3.8352
TPSA
91.0200
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
QTPKHJFVPSPPPA-GGYDESQDSA-N
SMILES
COc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1
Aliases
BDBM50373912 (preferred) BDBM50373912 (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:BDBM50373912 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50373912 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 COc1ccc(-c2nc(CCCC[C@H]3CO[C@@](C)(C(=O)O)OC3)c(C)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054359/BDB054359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054359/BDB054359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054359/BDB054359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054359/BDB054359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054359/BDB054359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50373912 EC50 30 nM High DOI: 10.1016/j.bmc.2007.10.007
PMID: 17964792 		1