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BDBM663014

E3L033591
Internal ID: BDB033591
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB033591/BDB033591.sdf
Basic Properties
Compound ID
E3L033591
Internal ID
BDB033591
Molecular formula
C22H23N5O6S
Molecular weight
485.522000
Exact mass
485.136904
XLogP
3.1716
TPSA
130.6000
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
XTLIYKIIAKDQCS-UHFFFAOYSA-N
SMILES
COc1cc(C2CC2)nc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM663014 (preferred) Synthesis of N-(6-((1H-pyrazol-1-yl)methyl)-4-methoxybenzo[d]isoxazol-3-yl)-6-cyclopropyl-2,4-dimethoxypyridine-3-sulfonamide (source_name) BDBM663014 (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:BDBM663014 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM663014 Open - 10.7270/Q20C512M
PubChem CID169860257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C2CC2)nc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033591/BDB033591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033591/BDB033591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033591/BDB033591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033591/BDB033591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033591/BDB033591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM663014 IC50 55 nM High DOI: 10.7270/Q20C512M 1