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BDBM50453435

E3L056835
Internal ID: BDB056835
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056835/BDB056835.sdf
Basic Properties
Compound ID
E3L056835
Internal ID
BDB056835
Molecular formula
C21H21NO5
Molecular weight
367.401000
Exact mass
367.141973
XLogP
3.9531
TPSA
70.7900
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 6300.00000000 nM
2 activity record(s) imported
InChIKey
GWVLKHYLZIYXAO-UHFFFAOYSA-N
SMILES
COC(=O)Cc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1
Aliases
BDBM50453435 (preferred) Methyl 2-[4-[[2-(2-methoxyphenyl)-4-methyl-1,3-oxazol-5-yl]methoxy]phenyl]acetate (source_name) BDBM50453435 (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:BDBM50453435 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50453435 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453435 Open - 10.1016/j.bmcl.2017.12.041 PMID: 29287957
PubChem CID145964530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Cc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056835/BDB056835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056835/BDB056835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056835/BDB056835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056835/BDB056835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056835/BDB056835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50453435 IC50 8000 nM Low DOI: 10.1016/j.bmcl.2017.12.041
PMID: 29287957 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50453435 IC50 6300 nM Low DOI: 10.1016/j.bmcl.2017.12.041
PMID: 29287957 		1