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BDBM50615251

E3L063226
Internal ID: BDB063226
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063226/BDB063226.sdf
Basic Properties
Compound ID
E3L063226
Internal ID
BDB063226
Molecular formula
C25H23N3O4S
Molecular weight
461.543000
Exact mass
461.140927
XLogP
4.4623
TPSA
89.8800
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
NQMQRRVMTPZWOL-QRQIAZFYSA-N
SMILES
C/C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)nc1
Aliases
BDBM50615251 (preferred) 5-[[4-[2-[(Z)-1-(6-phenyl-3-pyridinyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (source_name) BDBM50615251 (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:BDBM50615251 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615251 Open - 10.7270/Q2BC43SK PMID: 28231521
PubChem CID88058806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=N/OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063226/BDB063226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063226/BDB063226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063226/BDB063226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063226/BDB063226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063226/BDB063226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615251 EC50 190 nM Moderate DOI: 10.7270/Q2BC43SK
PMID: 28231521 		1