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BDBM50290268

E3L051137
Internal ID: BDB051137
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051137/BDB051137.sdf
Basic Properties
Compound ID
E3L051137
Internal ID
BDB051137
Molecular formula
C19H22N2O4S
Molecular weight
374.462000
Exact mass
374.130028
XLogP
2.7502
TPSA
91.4200
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
AUUZPKBQJOFRGT-AATRIKPKSA-N
SMILES
C=CCC/C=C/C(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1
Aliases
BDBM50290268 (preferred) (E)-Hepta-2,6-dienoic acid {2-[4-(2,4-dioxo-thiazolidin-5-ylmethyl)-phenoxy]-ethyl}-amide (source_name) BDBM50290268 (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:BDBM50290268 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290268 Open - 10.1016/S0960-894X(97)10017-8
PubChem CID91934535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCC/C=C/C(=O)NCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051137/BDB051137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051137/BDB051137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051137/BDB051137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051137/BDB051137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051137/BDB051137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50290268 Ki 6800 nM Low DOI: 10.1016/S0960-894X(97)10017-8 1