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BDBM79449

E3L003527
Internal ID: BDB003527
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003527/BDB003527.sdf
Basic Properties
Compound ID
E3L003527
Internal ID
BDB003527
Molecular formula
C17H19NO3S2
Molecular weight
349.477000
Exact mass
349.080635
XLogP
3.6212
TPSA
46.6100
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
XXNRUBCOJRWEOM-OWBHPGMISA-N
SMILES
CCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S
Aliases
BDBM79449 (preferred) (Z)-butyl 3-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)propanoate (source_name) BDBM79449 (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:BDBM79449 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79449 Open - 10.7270/Q2V40SP7
PubChem CID1556232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003527/BDB003527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003527/BDB003527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003527/BDB003527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003527/BDB003527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003527/BDB003527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79449 IC50 3200 nM Low DOI: 10.7270/Q2V40SP7 1