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BDBM50531076

E3L059554
Internal ID: BDB059554
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059554/BDB059554.sdf
Basic Properties
Compound ID
E3L059554
Internal ID
BDB059554
Molecular formula
C17H20BrNO4S
Molecular weight
414.321000
Exact mass
413.029641
XLogP
4.2616
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 2
Activity summary
Kd unknown 3780.00000000 nM
2 activity record(s) imported
InChIKey
NUCBFUKPFYXFNL-UHFFFAOYSA-N
SMILES
COc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(C)(C)C)ccc1O
Aliases
BDBM50531076 (preferred) 5-bromo-N-(5-tert-butyl-2-hydroxyphenyl)-2-methoxybenzenesulfonamide (source_name) BDBM50531076 (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:BDBM50531076 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531076 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155539506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(C)(C)C)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059554/BDB059554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059554/BDB059554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059554/BDB059554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059554/BDB059554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059554/BDB059554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531076 Kd 3780 nM Low DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records