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US11492346, Example 40

E3L028641
Internal ID: BDB028641
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028641/BDB028641.sdf
Basic Properties
Compound ID
E3L028641
Internal ID
BDB028641
Molecular formula
C21H22N4O6S
Molecular weight
458.496000
Exact mass
458.126005
XLogP
3.2893
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.47000000 nM
1 activity record(s) imported
InChIKey
APQWJSKYDVDDLZ-UHFFFAOYSA-N
SMILES
CCOc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Cn1cccn1
Aliases
BDBM580700 (preferred) US11492346, Example 40 (source_name) BDBM580700 (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:BDBM580700 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580700 Open - 10.7270/Q23J3HT5
PubChem CID166022454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028641/BDB028641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028641/BDB028641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028641/BDB028641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028641/BDB028641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028641/BDB028641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580700 Ki 0.47 nM Very high DOI: 10.7270/Q23J3HT5 1