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BDBM50242417

E3L049526
Internal ID: BDB049526
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB049526/BDB049526.sdf
Basic Properties
Compound ID
E3L049526
Internal ID
BDB049526
Molecular formula
C19H15N3O3S2
Molecular weight
397.481000
Exact mass
397.055483
XLogP
4.1111
TPSA
80.3200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 53.00000000 nM
2 activity record(s) imported
InChIKey
WSMOTVLPHXFLIL-WJDWOHSUSA-N
SMILES
O=C1NC(=O)/C(=C/c2ccc(OCCNc3nc4ccccc4s3)cc2)S1
Aliases
BDBM50242417 (preferred) (5Z)-5-[[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50242417 (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:BDBM50242417 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242417 Open - 10.1016/j.bmcl.2017.04.061 PMID: 28465099
PubChem CID137654393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)/C(=C/c2ccc(OCCNc3nc4ccccc4s3)cc2)S1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049526/BDB049526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049526/BDB049526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049526/BDB049526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049526/BDB049526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049526/BDB049526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242417 IC50 14000 nM Low DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50242417 EC50 53 nM High DOI: 10.1016/j.bmcl.2017.04.061
PMID: 28465099 		1