< Back to small molecule database

BDBM50502544

E3L058083
Internal ID: BDB058083
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058083/BDB058083.sdf
Basic Properties
Compound ID
E3L058083
Internal ID
BDB058083
Molecular formula
C22H22BrNO4
Molecular weight
444.325000
Exact mass
443.073220
XLogP
5.5537
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 2821.00000000 nM
1 activity record(s) imported
InChIKey
ISQDQTVORBPAJC-UHFFFAOYSA-N
SMILES
Cc1cc(Cc2cnoc2-c2ccc(Br)cc2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50502544 (preferred) 2-[4-[[5-(4-Bromophenyl)-1,2-oxazol-4-yl]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50502544 (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:BDBM50502544 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502544 Open - 10.1021/acsmedchemlett.9b00189 PMID: 31312410
PubChem CID155543569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cc2cnoc2-c2ccc(Br)cc2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058083/BDB058083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058083/BDB058083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058083/BDB058083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058083/BDB058083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058083/BDB058083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50502544 EC50 2821 nM Low DOI: 10.1021/acsmedchemlett.9b00189
PMID: 31312410 		1