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BDBM50456437

E3L056940
Internal ID: BDB056940
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB056940/BDB056940.sdf
Basic Properties
Compound ID
E3L056940
Internal ID
BDB056940
Molecular formula
C22H20O6
Molecular weight
380.396000
Exact mass
380.125988
XLogP
3.7445
TPSA
82.8100
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 5190.00000000 nM
2 activity record(s) imported
InChIKey
XIQVIIZQRHAUGW-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1
Aliases
BDBM50456437 (preferred) Ethyl 2-methyl-2-[4-(2-oxochromene-3-carbonyl)phenoxy]propanoate (source_name) BDBM50456437 (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:BDBM50456437 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50456437 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50456437 Open - 10.1016/j.ejmech.2017.06.033 PMID: 28667876
PubChem CID141511142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056940/BDB056940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056940/BDB056940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056940/BDB056940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056940/BDB056940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056940/BDB056940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50456437 EC50 12690 nM Low DOI: 10.1016/j.ejmech.2017.06.033
PMID: 28667876 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50456437 EC50 5190 nM Low DOI: 10.1016/j.ejmech.2017.06.033
PMID: 28667876 		1