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5-bromo-N-(2-hydroxyphenyl)-2-methoxybenzenesulfonamide

E3L059564
Internal ID: BDB059564
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059564/BDB059564.sdf
Basic Properties
Compound ID
E3L059564
Internal ID
BDB059564
Molecular formula
C13H12BrNO4S
Molecular weight
358.213000
Exact mass
356.967041
XLogP
2.9641
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
Kd > 40000.00000000 nM
2 activity record(s) imported
InChIKey
MDXFESLYXHRFDS-UHFFFAOYSA-N
SMILES
COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1O
Aliases
BDBM50531086 (preferred) 5-bromo-N-(2-hydroxyphenyl)-2-methoxybenzenesulfonamide (source_name) BDBM50531086 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50531086 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531086 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID2210942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059564/BDB059564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059564/BDB059564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059564/BDB059564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059564/BDB059564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059564/BDB059564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531086 Kd >40000 nM Low DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records