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N-(5-phenylisoxazol-3-yl)pyridine-3-sulfonamide

E3L032586
Internal ID: BDB032586
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032586/BDB032586.sdf
Basic Properties
Compound ID
E3L032586
Internal ID
BDB032586
Molecular formula
C14H11N3O3S
Molecular weight
301.327000
Exact mass
301.052112
XLogP
2.5374
TPSA
85.0900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 81289.00000000 nM
2 activity record(s) imported
InChIKey
HJQGUTOLJQEZLS-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(-c2ccccc2)on1)c1cccnc1
Aliases
BDBM653609 (preferred) N-(5-phenylisoxazol-3-yl)pyridine-3-sulfonamide (source_name) BDBM653609 (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:BDBM653609 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653609 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(-c2ccccc2)on1)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032586/BDB032586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032586/BDB032586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032586/BDB032586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032586/BDB032586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032586/BDB032586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653609 IC50 81289 nM Low DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653609 IC50 81289 nM Low DOI: 10.7270/Q2GH9P8D 1