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BDBM50502546

E3L058085
Internal ID: BDB058085
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058085/BDB058085.sdf
Basic Properties
Compound ID
E3L058085
Internal ID
BDB058085
Molecular formula
C21H20BrNO4
Molecular weight
430.298000
Exact mass
429.057570
XLogP
5.6299
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
JHDOOXUQWFRRAD-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50502546 (preferred) 2-[4-[5-(4-Bromophenyl)-1,2-oxazol-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50502546 (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:BDBM50502546 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502546 Open - 10.1021/acsmedchemlett.9b00189 PMID: 31312410
PubChem CID155566529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058085/BDB058085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058085/BDB058085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058085/BDB058085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058085/BDB058085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058085/BDB058085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50502546 EC50 10000 nM Low DOI: 10.1021/acsmedchemlett.9b00189
PMID: 31312410 		1