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BDBM50528544

E3L059455
Internal ID: BDB059455
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059455/BDB059455.sdf
Basic Properties
Compound ID
E3L059455
Internal ID
BDB059455
Molecular formula
C16H17ClN2O3S
Molecular weight
352.843000
Exact mass
352.064841
XLogP
3.2926
TPSA
66.4800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 5900.00000000 nM
1 activity record(s) imported
InChIKey
YRMUCVPGFWCPDD-UKTHLTGXSA-N
SMILES
CCCCNC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O
Aliases
BDBM50528544 (preferred) N-butyl-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (source_name) BDBM50528544 (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:BDBM50528544 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528544 Open - 10.1016/j.ejmech.2019.07.043 PMID: 31330449
PubChem CID155562394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)CN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059455/BDB059455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059455/BDB059455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059455/BDB059455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059455/BDB059455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059455/BDB059455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50528544 EC50 5900 nM Low DOI: 10.1016/j.ejmech.2019.07.043
PMID: 31330449 		1