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BDBM50287730

E3L051071
Internal ID: BDB051071
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051071/BDB051071.sdf
Basic Properties
Compound ID
E3L051071
Internal ID
BDB051071
Molecular formula
C25H24N2O4S
Molecular weight
448.544000
Exact mass
448.145678
XLogP
5.1310
TPSA
75.8000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
DTUWIOLOUFAJBQ-UHFFFAOYSA-N
SMILES
CN(CCOc1ccc(CC(Sc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
Aliases
BDBM50287730 (preferred) 3-[4-[2-[N-(2-Benzoxazolyl)-N-methylamino]ethoxy]phenyl]-2-(phenylthio)propanoic Acid (source_name) BDBM50287730 (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:BDBM50287730 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287730 Open - 10.1016/0960-894X(96)00383-6
PubChem CID23362235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(CC(Sc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051071/BDB051071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051071/BDB051071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051071/BDB051071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051071/BDB051071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051071/BDB051071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50287730 Ki 37 nM High DOI: 10.1016/0960-894X(96)00383-6 1