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BDBM50242428

E3L049535
Internal ID: BDB049535
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049535/BDB049535.sdf
Basic Properties
Compound ID
E3L049535
Internal ID
BDB049535
Molecular formula
C20H18N4O3S
Molecular weight
394.456000
Exact mass
394.109961
XLogP
3.4020
TPSA
87.3200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 3400.00000000 nM
2 activity record(s) imported
InChIKey
FJYMYCAEHJKSSA-ATVHPVEESA-N
SMILES
CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2[nH]1
Aliases
BDBM50242428 (preferred) (5Z)-5-[[4-[2-[1H-benzimidazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50242428 (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:BDBM50242428 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242428 Open - 10.1016/j.bmcl.2017.04.061 PMID: 28465099
PubChem CID137644153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049535/BDB049535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049535/BDB049535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049535/BDB049535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049535/BDB049535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049535/BDB049535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242428 IC50 38000 nM Low DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242428 EC50 3400 nM Low DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1