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BDBM50287729

E3L051070
Internal ID: BDB051070
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051070/BDB051070.sdf
Basic Properties
Compound ID
E3L051070
Internal ID
BDB051070
Molecular formula
C25H24N2O5
Molecular weight
432.476000
Exact mass
432.168522
XLogP
4.4177
TPSA
85.0300
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
CSDXBCRDTKBFAL-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50287729 (preferred) 3-{4-[2-(Benzooxazol-2-yl-methyl-amino)-ethoxy]-phenyl}-2-phenoxy-propionic acid (source_name) BDBM50287729 (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:BDBM50287729 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287729 Open - 10.1016/0960-894X(96)00383-6
PubChem CID18944089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC(Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051070/BDB051070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051070/BDB051070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051070/BDB051070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051070/BDB051070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051070/BDB051070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50287729 Ki 0.4 nM Very high DOI: 10.1016/0960-894X(96)00383-6 1