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BDBM50502540

E3L058079
Internal ID: BDB058079
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058079/BDB058079.sdf
Basic Properties
Compound ID
E3L058079
Internal ID
BDB058079
Molecular formula
C22H23NO4
Molecular weight
365.429000
Exact mass
365.162708
XLogP
4.7912
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 385.00000000 nM
1 activity record(s) imported
InChIKey
XITCPDHPOZOQKK-UHFFFAOYSA-N
SMILES
Cc1cc(Cc2cc(-c3ccccc3)on2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50502540 (preferred) 2-[2,6-Dimethyl-4-[(5-phenyl-1,2-oxazol-3-yl)methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50502540 (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:BDBM50502540 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502540 Open - 10.1021/acsmedchemlett.9b00189 PMID: 31312410
PubChem CID155540131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cc2cc(-c3ccccc3)on2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058079/BDB058079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058079/BDB058079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058079/BDB058079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058079/BDB058079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058079/BDB058079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50502540 EC50 385 nM Moderate DOI: 10.1021/acsmedchemlett.9b00189
PMID: 31312410 		1