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BDBM50453441

E3L056837
Internal ID: BDB056837
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056837/BDB056837.sdf
Basic Properties
Compound ID
E3L056837
Internal ID
BDB056837
Molecular formula
C20H19NO5
Molecular weight
353.374000
Exact mass
353.126323
XLogP
4.0242
TPSA
70.7900
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 6600.00000000 nM
2 activity record(s) imported
InChIKey
BCWHVDGZTARFIJ-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1
Aliases
BDBM50453441 (preferred) Methyl 3-[[2-(2-methoxyphenyl)-4-methyl-1,3-oxazol-5-yl]methoxy]benzoate (source_name) BDBM50453441 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50453441 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50453441 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453441 Open - 10.1016/j.bmcl.2017.12.041 PMID: 29287957
PubChem CID145977976 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(OCc2oc(-c3ccccc3OC)nc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056837/BDB056837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056837/BDB056837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056837/BDB056837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056837/BDB056837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056837/BDB056837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50453441 IC50 6600 nM Low DOI: 10.1016/j.bmcl.2017.12.041
PMID: 29287957 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50453441 IC50 7600 nM Low DOI: 10.1016/j.bmcl.2017.12.041
PMID: 29287957 		1