< Back to small molecule database

BDBM662984

E3L033561
Internal ID: BDB033561
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033561/BDB033561.sdf
Basic Properties
Compound ID
E3L033561
Internal ID
BDB033561
Molecular formula
C21H19N3O7S
Molecular weight
457.464000
Exact mass
457.094371
XLogP
3.8417
TPSA
122.0100
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
LFKLYXUCBZDJQC-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Oc3ccccn3)cc(OC)c12
Aliases
BDBM662984 (preferred) Synthesis of 2,6-dimethoxy-N-(4-methoxy-6-(pyridin-2-yloxy)benzo[d]isoxazol-3-yl)benzenesulfonamide (source_name) BDBM662984 (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:BDBM662984 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662984 Open - 10.7270/Q20C512M; 10.7270/Q2ZS323J
PubChem CID169859985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Oc3ccccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033561/BDB033561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033561/BDB033561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033561/BDB033561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033561/BDB033561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033561/BDB033561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662984 IC50 55 nM High DOI: 10.7270/Q20C512M 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662984 IC50 1 nM Very high DOI: 10.7270/Q2ZS323J 1