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BDBM50531109

E3L059587
Internal ID: BDB059587
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059587/BDB059587.sdf
Basic Properties
Compound ID
E3L059587
Internal ID
BDB059587
Molecular formula
C13H10BrClF5NO5S3
Molecular weight
566.773000
Exact mass
564.851316
XLogP
5.6698
TPSA
100.5400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 2
Activity summary
Kd unknown 93.00000000 nM
2 activity record(s) imported
InChIKey
JZTVYUDUOQSWCQ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(S(F)(F)(F)(F)F)c1
Aliases
BDBM50531109 (preferred) 5-bromo-3-chloro-2-hydroxy-N-[3-methylsulfonyl-5-(pentafluoro-lambda6-sulfanyl)phenyl]benzenesulfonamide (source_name) BDBM50531109 (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:BDBM50531109 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531109 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155568525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(S(F)(F)(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059587/BDB059587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059587/BDB059587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059587/BDB059587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059587/BDB059587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059587/BDB059587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531109 Kd 93 nM High DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records