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BDBM50290269

E3L051138
Internal ID: BDB051138
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051138/BDB051138.sdf
Basic Properties
Compound ID
E3L051138
Internal ID
BDB051138
Molecular formula
C19H26N2O4S
Molecular weight
378.494000
Exact mass
378.161328
XLogP
3.1982
TPSA
91.4200
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
PGODMNMGCMXQAU-UHFFFAOYSA-N
SMILES
CCCCCCC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
Aliases
BDBM50290269 (preferred) Heptanoic acid {2-[4-(2,4-dioxo-thiazolidin-5-ylmethyl)-phenoxy]-ethyl}-amide (source_name) BDBM50290269 (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:BDBM50290269 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290269 Open - 10.1016/S0960-894X(97)10017-8
PubChem CID91934536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCC(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051138/BDB051138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051138/BDB051138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051138/BDB051138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051138/BDB051138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051138/BDB051138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50290269 Ki 1400 nM Low DOI: 10.1016/S0960-894X(97)10017-8 1