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N-(5-phenylisoxazol-3-yl)propane-1-sulfonamide

E3L032588
Internal ID: BDB032588
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032588/BDB032588.sdf
Basic Properties
Compound ID
E3L032588
Internal ID
BDB032588
Molecular formula
C12H14N2O3S
Molecular weight
266.322000
Exact mass
266.072513
XLogP
2.4933
TPSA
72.2000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 37747.00000000 nM
2 activity record(s) imported
InChIKey
PJVYGQQBTIHIIZ-UHFFFAOYSA-N
SMILES
CCCS(=O)(=O)Nc1cc(-c2ccccc2)on1
Aliases
BDBM653611 (preferred) N-(5-phenylisoxazol-3-yl)propane-1-sulfonamide (source_name) BDBM653611 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM653611 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653611 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)Nc1cc(-c2ccccc2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032588/BDB032588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032588/BDB032588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032588/BDB032588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032588/BDB032588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032588/BDB032588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653611 IC50 37747 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653611 IC50 37747 nM Low DOI: 10.7270/Q2C82DCF 1