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BDBM79447

E3L003525
Internal ID: BDB003525
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003525/BDB003525.sdf
Basic Properties
Compound ID
E3L003525
Internal ID
BDB003525
Molecular formula
C20H16FNO4S2
Molecular weight
417.483000
Exact mass
417.050478
XLogP
4.0806
TPSA
66.8400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
ICGJMQLTLREJES-BOPFTXTBSA-N
SMILES
O=C(O)CCN1C(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)SC1=S
Aliases
BDBM79447 (preferred) 3-[(5Z)-5-[3-(4-fluorobenzyl)oxybenzylidene]-4-keto-2-thioxo-thiazolidin-3-yl]propionic acid (source_name) BDBM79447 (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:BDBM79447 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79447 Open - 10.7270/Q2V40SP7
PubChem CID44807133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN1C(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003525/BDB003525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003525/BDB003525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003525/BDB003525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003525/BDB003525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003525/BDB003525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79447 IC50 1900 nM Low DOI: 10.7270/Q2V40SP7 1