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BDBM50360756

E3L053937
Internal ID: BDB053937
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053937/BDB053937.sdf
Basic Properties
Compound ID
E3L053937
Internal ID
BDB053937
Molecular formula
C26H25FN2O4
Molecular weight
448.494000
Exact mass
448.179836
XLogP
4.9626
TPSA
78.8700
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
TXLZXEQBTCTHSW-UHFFFAOYSA-N
SMILES
O=C(O)c1cccc(N2CCCC(CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1
Aliases
BDBM50360756 (preferred) 3-[3-[[[4-(4-Fluorophenoxy)benzoyl]amino]methyl]piperidin-1-yl]benzoic acid (source_name) BDBM50360756 (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:BDBM50360756 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360756 Open - 10.1016/j.bmcl.2011.11.002 PMID: 22133631
PubChem CID57392837 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cccc(N2CCCC(CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053937/BDB053937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053937/BDB053937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053937/BDB053937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053937/BDB053937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053937/BDB053937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50360756 EC50 4400 nM Low DOI: 10.1016/j.bmcl.2011.11.002
PMID: 22133631 		1