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BDBM50487764

E3L057669
Internal ID: BDB057669
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057669/BDB057669.sdf
Basic Properties
Compound ID
E3L057669
Internal ID
BDB057669
Molecular formula
C16H18BrNO5S
Molecular weight
416.293000
Exact mass
415.008906
XLogP
2.6299
TPSA
72.9100
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
ZZERUIWDLBKQOS-UHFFFAOYSA-N
SMILES
CCOC(=O)CN1C(=O)SC(Cc2ccc(OCCBr)cc2)C1=O
Aliases
BDBM50487764 (preferred) Ethyl 2-[5-[[4-(2-bromoethoxy)phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (source_name) BDBM50487764 (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:BDBM50487764 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50487764 Open - 10.1007/s00044-010-9428-9
PubChem CID76311981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CN1C(=O)SC(Cc2ccc(OCCBr)cc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057669/BDB057669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057669/BDB057669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057669/BDB057669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057669/BDB057669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057669/BDB057669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50487764 EC50 12000 nM Low DOI: 10.1007/s00044-010-9428-9 1