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BDBM50502542

E3L058081
Internal ID: BDB058081
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058081/BDB058081.sdf
Basic Properties
Compound ID
E3L058081
Internal ID
BDB058081
Molecular formula
C24H24BrNO5
Molecular weight
486.362000
Exact mass
485.083785
XLogP
5.4886
TPSA
81.7900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 8974.00000000 nM
1 activity record(s) imported
InChIKey
DCTJIDOURAJMSO-UHFFFAOYSA-N
SMILES
Cc1cc(Cc2noc3c2CCOc2cc(Br)ccc2-3)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50502542 (preferred) 2-[4-[(8-Bromo-4,5-dihydro-[1]benzoxepino[4,5-d][1,2]oxazol-3-yl)methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50502542 (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:BDBM50502542 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502542 Open - 10.1021/acsmedchemlett.9b00189 PMID: 31312410
PubChem CID155540834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cc2noc3c2CCOc2cc(Br)ccc2-3)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058081/BDB058081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058081/BDB058081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058081/BDB058081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058081/BDB058081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058081/BDB058081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50502542 EC50 8974 nM Low DOI: 10.1021/acsmedchemlett.9b00189
PMID: 31312410 		1