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5-[4-(Phenylcarbamoylamino)phenoxy]pentanoic acid

E3L053802
Internal ID: BDB053802
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053802/BDB053802.sdf
Basic Properties
Compound ID
E3L053802
Internal ID
BDB053802
Molecular formula
C18H20N2O4
Molecular weight
328.368000
Exact mass
328.142307
XLogP
3.9643
TPSA
87.6600
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 9300.00000000 nM
1 activity record(s) imported
InChIKey
ZQCXLKSWQURCHL-UHFFFAOYSA-N
SMILES
O=C(O)CCCCOc1ccc(NC(=O)Nc2ccccc2)cc1
Aliases
BDBM50353752 (preferred) 5-[4-(Phenylcarbamoylamino)phenoxy]pentanoic acid (source_name) BDBM50353752 (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:BDBM50353752 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353752 Open - 10.1016/j.ejmech.2011.08.022 PMID: 21889235
PubChem CID54753639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCCOc1ccc(NC(=O)Nc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053802/BDB053802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053802/BDB053802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053802/BDB053802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053802/BDB053802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053802/BDB053802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50353752 EC50 9300 nM Low DOI: 10.1016/j.ejmech.2011.08.022
PMID: 21889235 		1