< Back to small molecule database

BDBM50540571

E3L059948
Internal ID: BDB059948
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059948/BDB059948.sdf
Basic Properties
Compound ID
E3L059948
Internal ID
BDB059948
Molecular formula
C31H31N3O6S
Molecular weight
573.671000
Exact mass
573.193357
XLogP
5.6146
TPSA
122.8300
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 1520.00000000 nM
1 activity record(s) imported
InChIKey
OBXRHFHMEUTXQC-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1
Aliases
BDBM50540571 (preferred) N-(benzenesulfonyl)-2-methyl-2-[4-[2-[4-(phenylcarbamoylamino)phenoxy]ethyl]phenoxy]propanamide (source_name) BDBM50540571 (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:BDBM50540571 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540571 Open - 10.1021/acsmedchemlett.9b00666 PMID: 32435362
PubChem CID156009826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCOc2ccc(NC(=O)Nc3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059948/BDB059948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059948/BDB059948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059948/BDB059948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059948/BDB059948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059948/BDB059948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50540571 IC50 1520 nM Low DOI: 10.1021/acsmedchemlett.9b00666
PMID: 32435362 		1