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BDBM50531120

E3L059598
Internal ID: BDB059598
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059598/BDB059598.sdf
Basic Properties
Compound ID
E3L059598
Internal ID
BDB059598
Molecular formula
C13H11BrF5NO6S3
Molecular weight
548.327000
Exact mass
546.885203
XLogP
4.7220
TPSA
120.7700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 2
Activity summary
Kd unknown 167.00000000 nM
2 activity record(s) imported
InChIKey
PUYSPWVTNKPCJD-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
Aliases
BDBM50531120 (preferred) 5-bromo-2-hydroxy-N-[2-hydroxy-3-methylsulfonyl-5-(pentafluoro-lambda6-sulfanyl)phenyl]benzenesulfonamide (source_name) BDBM50531120 (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:BDBM50531120 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531120 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155556036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059598/BDB059598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059598/BDB059598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059598/BDB059598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059598/BDB059598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059598/BDB059598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531120 Kd 167 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records