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BDBM50085576

E3L045534
Internal ID: BDB045534
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB045534/BDB045534.sdf
Basic Properties
Compound ID
E3L045534
Internal ID
BDB045534
Molecular formula
C25H23N3O4S
Molecular weight
461.543000
Exact mass
461.140927
XLogP
4.6144
TPSA
96.8000
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 800.00000000 nM
2 activity record(s) imported
InChIKey
YVWZSVKZTKJLOZ-OGLMXYFKSA-N
SMILES
C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2cccnc2)cc1
Aliases
BDBM50085576 (preferred) 5-(4-{2-[1-(4-Pyridin-3-yl-phenyl)-eth-(E)-ylideneaminooxy]-ethoxy}-benzyl)-thiazolidine-2,4-dione (source_name) BDBM50085576 (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:BDBM50085576 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50085576 Open - 10.1016/s0960-894x(00)00003-2; 10.1007/s00044-010-9428-9 PMID: 10714503
PubChem CID91931259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=N\OCCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(-c2cccnc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045534/BDB045534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045534/BDB045534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045534/BDB045534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045534/BDB045534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045534/BDB045534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085576 EC50 800 nM Moderate DOI: 10.1007/s00044-010-9428-9 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50085576 EC50 800 nM Moderate DOI: 10.1016/s0960-894x(00)00003-2
PMID: 10714503 		1