< Back to small molecule database

BDBM663043

E3L033620
Internal ID: BDB033620
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033620/BDB033620.sdf
Basic Properties
Compound ID
E3L033620
Internal ID
BDB033620
Molecular formula
C19H18N4O6S3
Molecular weight
494.576000
Exact mass
494.038847
XLogP
3.9655
TPSA
125.6700
HBA / HBD
11 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
PLPFOYQFACPAKW-UHFFFAOYSA-N
SMILES
COc1cc(C)nc(OC)c1S(=O)(=O)Nc1noc2cc(Sc3nccs3)cc(OC)c12
Aliases
BDBM663043 (preferred) Synthesis of 2,4-dimethoxy-N-(4-methoxy-6-(thiazol-2-ylthio)benzo[d] isoxazol-3-yl)-6-methylpyridine-3-sulfonamide (source_name) BDBM663043 (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:BDBM663043 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663043 Open - 10.7270/Q20C512M
PubChem CID169860421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)nc(OC)c1S(=O)(=O)Nc1noc2cc(Sc3nccs3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033620/BDB033620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033620/BDB033620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033620/BDB033620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033620/BDB033620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033620/BDB033620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663043 IC50 55 nM High DOI: 10.7270/Q20C512M 1