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BDBM50456436

E3L056939
Internal ID: BDB056939
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB056939/BDB056939.sdf
Basic Properties
Compound ID
E3L056939
Internal ID
BDB056939
Molecular formula
C22H22O6
Molecular weight
382.412000
Exact mass
382.141638
XLogP
3.3677
TPSA
78.9000
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 39670.00000000 nM
1 activity record(s) imported
InChIKey
NOJSNEIWZKRZEU-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C)(C)Oc1ccc(C(=O)C2Cc3ccccc3OC2=O)cc1
Aliases
BDBM50456436 (preferred) Ethyl 2-methyl-2-[4-(2-oxo-3,4-dihydrochromene-3-carbonyl)phenoxy]propanoate (source_name) BDBM50456436 (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:BDBM50456436 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50456436 Open - 10.1016/j.ejmech.2017.06.033 PMID: 28667876
PubChem CID145976778 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/BDB056939/BDB056939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056939/BDB056939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056939/BDB056939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056939/BDB056939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056939/BDB056939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50456436 EC50 39670 nM Low DOI: 10.1016/j.ejmech.2017.06.033
PMID: 28667876 		1