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BDBM79446

E3L003524
Internal ID: BDB003524
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003524/BDB003524.sdf
Basic Properties
Compound ID
E3L003524
Internal ID
BDB003524
Molecular formula
C15H9F6NO3S2
Molecular weight
429.363000
Exact mass
428.992804
XLogP
4.4001
TPSA
57.6100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
HMRJIMGJMJZYRZ-YHYXMXQVSA-N
SMILES
O=C(O)CCN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2C(F)(F)F)SC1=S
Aliases
BDBM79446 (preferred) 3-[(5Z)-5-[[2,4-bis(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]propanoic acid (source_name) BDBM79446 (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:BDBM79446 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79446 Open - 10.7270/Q2V40SP7
PubChem CID46926491 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/c2ccc(C(F)(F)F)cc2C(F)(F)F)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003524/BDB003524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003524/BDB003524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003524/BDB003524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003524/BDB003524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003524/BDB003524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79446 IC50 2000 nM Low DOI: 10.7270/Q2V40SP7 1