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BDBM50287731

E3L051072
Internal ID: BDB051072
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051072/BDB051072.sdf
Basic Properties
Compound ID
E3L051072
Internal ID
BDB051072
Molecular formula
C20H22N2O4
Molecular weight
354.406000
Exact mass
354.157957
XLogP
3.4486
TPSA
64.8000
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 6000.00000000 nM
1 activity record(s) imported
InChIKey
QLMIUFITFKRIHW-UHFFFAOYSA-N
SMILES
COC(=O)CCc1ccc(OCCN(C)c2nc3ccccc3o2)cc1
Aliases
BDBM50287731 (preferred) 3-{4-[2-(Benzooxazol-2-yl-methyl-amino)-ethoxy]-phenyl}-propionic acid methyl ester (source_name) BDBM50287731 (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:BDBM50287731 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287731 Open - 10.1016/0960-894X(96)00383-6
PubChem CID23362219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCc1ccc(OCCN(C)c2nc3ccccc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051072/BDB051072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051072/BDB051072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051072/BDB051072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051072/BDB051072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051072/BDB051072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50287731 Ki 6000 nM Low DOI: 10.1016/0960-894X(96)00383-6 1