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3-bromo-N-(5-chloro-2-hydroxyphenyl)benzenesulfonamide

E3L059601
Internal ID: BDB059601
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059601/BDB059601.sdf
Basic Properties
Compound ID
E3L059601
Internal ID
BDB059601
Molecular formula
C12H9BrClNO3S
Molecular weight
362.632000
Exact mass
360.917504
XLogP
3.6089
TPSA
66.4000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
Kd unknown 36100.00000000 nM
2 activity record(s) imported
InChIKey
BYEKHFXVAPCFIJ-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(Cl)ccc1O)c1cccc(Br)c1
Aliases
BDBM50531123 (preferred) 3-bromo-N-(5-chloro-2-hydroxyphenyl)benzenesulfonamide (source_name) BDBM50531123 (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:BDBM50531123 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531123 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID28973441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(Cl)ccc1O)c1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059601/BDB059601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059601/BDB059601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059601/BDB059601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059601/BDB059601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059601/BDB059601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531123 Kd 36100 nM Low DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records