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BDBM50287728

E3L051069
Internal ID: BDB051069
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051069/BDB051069.sdf
Basic Properties
Compound ID
E3L051069
Internal ID
BDB051069
Molecular formula
C21H24N2O4S
Molecular weight
400.500000
Exact mass
400.145678
XLogP
3.7901
TPSA
64.8000
HBA / HBD
7 / 0
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
UZEDZLOOTHTXNN-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)SC
Aliases
BDBM50287728 (preferred) methyl 3-[4-[2-[N-(2-benzoxazolyl)-N-methylamino]ethoxy]phenyl]-2-(methylthio)propanoate (source_name) BDBM50287728 (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:BDBM50287728 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287728 Open - 10.1016/0960-894X(96)00383-6
PubChem CID23362228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)SC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051069/BDB051069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051069/BDB051069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051069/BDB051069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051069/BDB051069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051069/BDB051069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50287728 Ki 600 nM Moderate DOI: 10.1016/0960-894X(96)00383-6 1