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BDBM50531070

E3L059548
Internal ID: BDB059548
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059548/BDB059548.sdf
Basic Properties
Compound ID
E3L059548
Internal ID
BDB059548
Molecular formula
C14H13BrClNO6S2
Molecular weight
470.750000
Exact mass
468.905619
XLogP
3.0210
TPSA
109.7700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 2
Activity summary
Kd unknown 304.00000000 nM
2 activity record(s) imported
InChIKey
XSNDBCXTZMGFDN-UHFFFAOYSA-N
SMILES
COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(S(C)(=O)=O)c1O
Aliases
BDBM50531070 (preferred) 5-bromo-N-(5-chloro-2-hydroxy-3-methylsulfonylphenyl)-2-methoxybenzenesulfonamide (source_name) BDBM50531070 (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:BDBM50531070 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531070 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155547690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(S(C)(=O)=O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059548/BDB059548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059548/BDB059548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059548/BDB059548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059548/BDB059548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059548/BDB059548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531070 Kd 304 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records