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3-cyano-N-(5-phenylisoxazol-3-yl)benzenesulfonamide

E3L032601
Internal ID: BDB032601
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032601/BDB032601.sdf
Basic Properties
Compound ID
E3L032601
Internal ID
BDB032601
Molecular formula
C16H11N3O3S
Molecular weight
325.349000
Exact mass
325.052112
XLogP
3.0141
TPSA
95.9900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 59399.00000000 nM
2 activity record(s) imported
InChIKey
UXEWSRXIMLAYBW-UHFFFAOYSA-N
SMILES
N#Cc1cccc(S(=O)(=O)Nc2cc(-c3ccccc3)on2)c1
Aliases
BDBM653624 (preferred) 3-cyano-N-(5-phenylisoxazol-3-yl)benzenesulfonamide (source_name) BDBM653624 (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:BDBM653624 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653624 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153381029 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(S(=O)(=O)Nc2cc(-c3ccccc3)on2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032601/BDB032601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032601/BDB032601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032601/BDB032601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032601/BDB032601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032601/BDB032601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653624 IC50 59399 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653624 IC50 59399 nM Low DOI: 10.7270/Q2C82DCF 1