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BDBM662976

E3L033553
Internal ID: BDB033553
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033553/BDB033553.sdf
Basic Properties
Compound ID
E3L033553
Internal ID
BDB033553
Molecular formula
C18H17N5O5S
Molecular weight
415.431000
Exact mass
415.095040
XLogP
2.2856
TPSA
121.3700
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KLQFEAGLHOIXGE-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cnc12
Aliases
BDBM662976 (preferred) Synthesis of N-(6-((1H-pyrazol-1-yl)methyl)isoxazolo[4,5-b]pyridin-3-yl)-2,6-dimethoxybenzenesulfonamide (source_name) BDBM662976 (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:BDBM662976 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662976 Open - 10.7270/Q20C512M
PubChem CID169859981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033553/BDB033553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033553/BDB033553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033553/BDB033553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033553/BDB033553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033553/BDB033553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM662976 IC50 550 nM Moderate DOI: 10.7270/Q20C512M 1