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BDBM50242858

E3L049549
Internal ID: BDB049549
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049549/BDB049549.sdf
Basic Properties
Compound ID
E3L049549
Internal ID
BDB049549
Molecular formula
C21H23N3O6S
Molecular weight
445.497000
Exact mass
445.130756
XLogP
2.8936
TPSA
120.6200
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
AJOXZBPTWFVRTQ-UHFFFAOYSA-N
SMILES
CC(=O)NC(C)c1nc(-c2ccc(OCCc3ccc(OS(C)(=O)=O)cc3)cc2)no1
Aliases
BDBM50242858 (preferred) [4-[2-[4-[5-(1-Acetamidoethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]phenyl] methanesulfonate (source_name) BDBM50242858 (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:BDBM50242858 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242858 Open - 10.1016/j.bmcl.2017.05.037 PMID: 28539218
PubChem CID137654442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(C)c1nc(-c2ccc(OCCc3ccc(OS(C)(=O)=O)cc3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049549/BDB049549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049549/BDB049549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049549/BDB049549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049549/BDB049549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049549/BDB049549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50242858 EC50 1200 nM Low DOI: 10.1016/j.bmcl.2017.05.037
PMID: 28539218 		1