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BDBM50531116

E3L059594
Internal ID: BDB059594
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059594/BDB059594.sdf
Basic Properties
Compound ID
E3L059594
Internal ID
BDB059594
Molecular formula
C13H12ClNO4S
Molecular weight
313.762000
Exact mass
313.017557
XLogP
2.8550
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
Kd > 40000.00000000 nM
2 activity record(s) imported
InChIKey
UFEFPYMMZBYZCH-UHFFFAOYSA-N
SMILES
COc1ccccc1S(=O)(=O)Nc1cc(Cl)ccc1O
Aliases
BDBM50531116 (preferred) N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzenesulfonamide (source_name) BDBM50531116 (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:BDBM50531116 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531116 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID53541930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1S(=O)(=O)Nc1cc(Cl)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059594/BDB059594.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059594/BDB059594.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059594/BDB059594.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059594/BDB059594.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059594/BDB059594.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531116 Kd >40000 nM Low DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records