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BDBM50290283

E3L051152
Internal ID: BDB051152
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051152/BDB051152.sdf
Basic Properties
Compound ID
E3L051152
Internal ID
BDB051152
Molecular formula
C23H34N2O4S
Molecular weight
434.602000
Exact mass
434.223929
XLogP
4.7107
TPSA
82.6300
HBA / HBD
5 / 2
Rotatable bonds
14
Heavy atoms / rings
30 / 2
Activity summary
Ki unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
MLIXTPYTYMMVJG-UHFFFAOYSA-N
SMILES
CCCCCCCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
Aliases
BDBM50290283 (preferred) Decanoic acid {2-[4-(2,4-dioxo-thiazolidin-5-ylmethyl)-phenoxy]-ethyl}-methyl-amide (source_name) BDBM50290283 (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:BDBM50290283 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290283 Open - 10.1016/S0960-894X(97)10017-8
PubChem CID91934550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051152/BDB051152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051152/BDB051152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051152/BDB051152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051152/BDB051152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051152/BDB051152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50290283 Ki 20 nM High DOI: 10.1016/S0960-894X(97)10017-8 1