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BDBM50531138

E3L059616
Internal ID: BDB059616
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059616/BDB059616.sdf
Basic Properties
Compound ID
E3L059616
Internal ID
BDB059616
Molecular formula
C13H11BrClNO4S
Molecular weight
392.658000
Exact mass
390.928069
XLogP
3.6175
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
Kd unknown 27700.00000000 nM
2 activity record(s) imported
InChIKey
BZVGTEQHABVNJF-UHFFFAOYSA-N
SMILES
COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cc1O
Aliases
BDBM50531138 (preferred) 5-bromo-N-(4-chloro-2-hydroxyphenyl)-2-methoxybenzenesulfonamide (source_name) BDBM50531138 (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:BDBM50531138 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531138 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155555207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059616/BDB059616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059616/BDB059616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059616/BDB059616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059616/BDB059616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059616/BDB059616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531138 Kd 27700 nM Low DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records