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BDBM50538296

E3L059832
Internal ID: BDB059832
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059832/BDB059832.sdf
Basic Properties
Compound ID
E3L059832
Internal ID
BDB059832
Molecular formula
C13H8BrClN2O3S2
Molecular weight
419.709000
Exact mass
417.884824
XLogP
4.2186
TPSA
79.2900
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 32000.00000000 nM
1 activity record(s) imported
InChIKey
JWKJZSDYBFIOAA-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1nc2ccccc2s1)c1cc(Br)cc(Cl)c1O
Aliases
BDBM50538296 (preferred) N-(1,3-benzothiazol-2-yl)-5-bromo-3-chloro-2-hydroxybenzenesulfonamide (source_name) BDBM50538296 (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:BDBM50538296 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538296 Open - 10.1021/acs.jmedchem.0c00224 PMID: 32223236
PubChem CID156009484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1nc2ccccc2s1)c1cc(Br)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059832/BDB059832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059832/BDB059832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059832/BDB059832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059832/BDB059832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059832/BDB059832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50538296 Kd 32000 nM Low DOI: 10.1021/acs.jmedchem.0c00224
PMID: 32223236 		1