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BDBM79445

E3L003523
Internal ID: BDB003523
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003523/BDB003523.sdf
Basic Properties
Compound ID
E3L003523
Internal ID
BDB003523
Molecular formula
C13H10ClNO3S2
Molecular weight
327.814000
Exact mass
326.979063
XLogP
3.0159
TPSA
57.6100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
LKWJDVJMIFOUHG-YFHOEESVSA-N
SMILES
O=C(O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S
Aliases
BDBM79445 (preferred) 3-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (source_name) BDBM79445 (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:BDBM79445 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79445 Open - 10.7270/Q2V40SP7
PubChem CID1368297 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/c2ccccc2Cl)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003523/BDB003523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003523/BDB003523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003523/BDB003523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003523/BDB003523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003523/BDB003523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79445 IC50 2000 nM Low DOI: 10.7270/Q2V40SP7 1