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BDBM50290285

E3L051154
Internal ID: BDB051154
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051154/BDB051154.sdf
Basic Properties
Compound ID
E3L051154
Internal ID
BDB051154
Molecular formula
C21H30N2O4S
Molecular weight
406.548000
Exact mass
406.192628
XLogP
3.9784
TPSA
91.4200
HBA / HBD
5 / 3
Rotatable bonds
13
Heavy atoms / rings
28 / 2
Activity summary
Ki unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
ICKQLRJAGUFTLK-UHFFFAOYSA-N
SMILES
CCCCCCCCC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
Aliases
BDBM50290285 (preferred) Nonanoic acid {2-[4-(2,4-dioxo-thiazolidin-5-ylmethyl)-phenoxy]-ethyl}-amide (source_name) BDBM50290285 (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:BDBM50290285 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290285 Open - 10.1016/S0960-894X(97)10017-8
PubChem CID91934552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051154/BDB051154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051154/BDB051154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051154/BDB051154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051154/BDB051154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051154/BDB051154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50290285 Ki 270 nM Moderate DOI: 10.1016/S0960-894X(97)10017-8 1