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BDBM50308000

E3L051753
Internal ID: BDB051753
Activity data available Local docking-ready structure
Dock with Q15257
Structure
/e3_file/ligand_db/generated/BDB051753/BDB051753.sdf
Basic Properties
Compound ID
E3L051753
Internal ID
BDB051753
Molecular formula
C20H14Br2N2O5S2
Molecular weight
586.283000
Exact mass
583.871088
XLogP
5.7141
TPSA
109.5000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KTISQHZPQUEIPS-UHFFFAOYSA-N
SMILES
CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Aliases
BDBM50308000 (preferred) 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(thiazol-2-yl)benzofuran-6-sulfonamide (source_name) BDBM50308000 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q15257 PTPA;PPP2R4
Serine/threonine-protein phosphatase 2A activator		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50308000 medium
; target=Serine/threonine-protein phosphatase 2A activator
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50308000 Open - 10.1016/j.bmc.2010.01.055 PMID: 20153651
PubChem CID46228445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051753/BDB051753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051753/BDB051753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051753/BDB051753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051753/BDB051753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051753/BDB051753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein phosphatase 2A activator
Q15257
E3 ligase component 		BindingDB:BDBM50308000 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2010.01.055
PMID: 20153651 		1