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BDBM662996

E3L033573
Internal ID: BDB033573
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033573/BDB033573.sdf
Basic Properties
Compound ID
E3L033573
Internal ID
BDB033573
Molecular formula
C23H25N5O6S
Molecular weight
499.549000
Exact mass
499.152555
XLogP
3.3091
TPSA
130.6000
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
DGCZCEGEGBWFAG-UHFFFAOYSA-N
SMILES
COc1cc(C)nc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCCC3
Aliases
BDBM662996 (preferred) Synthesis of N-(6-((1H-pyrazol-1-yl)methyl)-2,3,4,5-tetrahydrooxepino [3',2':5,6]benzo[1,2-d]isoxazol-10-yl)-2,4-dimethoxy-6-methylpyridine-3-sulfonamide (source_name) BDBM662996 (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:BDBM662996 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662996 Open - 10.7270/Q20C512M
PubChem CID169860136 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(Cn3cccn3)c3c(c12)OCCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033573/BDB033573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033573/BDB033573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033573/BDB033573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033573/BDB033573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033573/BDB033573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662996 IC50 5 nM Very high DOI: 10.7270/Q20C512M 1