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BDBM50290270

E3L051139
Internal ID: BDB051139
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051139/BDB051139.sdf
Basic Properties
Compound ID
E3L051139
Internal ID
BDB051139
Molecular formula
C18H24N2O4S
Molecular weight
364.467000
Exact mass
364.145678
XLogP
2.7602
TPSA
82.6300
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
25 / 2
Activity summary
Ki unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
NRZAIVGUHLFXRK-UHFFFAOYSA-N
SMILES
CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
Aliases
BDBM50290270 (preferred) Pentanoic acid {2-[4-(2,4-dioxo-thiazolidin-5-ylmethyl)-phenoxy]-ethyl}-methyl-amide (source_name) BDBM50290270 (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:BDBM50290270 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290270 Open - 10.1016/S0960-894X(97)10017-8
PubChem CID91934537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051139/BDB051139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051139/BDB051139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051139/BDB051139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051139/BDB051139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051139/BDB051139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50290270 Ki 1100 nM Low DOI: 10.1016/S0960-894X(97)10017-8 1