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BDBM50540568

E3L059945
Internal ID: BDB059945
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059945/BDB059945.sdf
Basic Properties
Compound ID
E3L059945
Internal ID
BDB059945
Molecular formula
C29H35N3O4
Molecular weight
489.616000
Exact mass
489.262757
XLogP
6.0258
TPSA
88.6900
HBA / HBD
4 / 3
Rotatable bonds
12
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
WIGVJWVVWSUJEX-UHFFFAOYSA-N
SMILES
CCCCNC(=O)C(C)(C)Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1
Aliases
BDBM50540568 (preferred) N-butyl-2-methyl-2-[4-[2-[4-(phenylcarbamoylamino)phenoxy]ethyl]phenoxy]propanamide (source_name) BDBM50540568 (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:BDBM50540568 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540568 Open - 10.1021/acsmedchemlett.9b00666 PMID: 32435362
PubChem CID156014513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)C(C)(C)Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059945/BDB059945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059945/BDB059945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059945/BDB059945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059945/BDB059945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059945/BDB059945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540568 IC50 1700 nM Low DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1