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US11492346, Example 25

E3L028626
Internal ID: BDB028626
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028626/BDB028626.sdf
Basic Properties
Compound ID
E3L028626
Internal ID
BDB028626
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 1.83000000 nM
2 activity record(s) imported
InChIKey
AOFGDJIAXITMIB-UHFFFAOYSA-N
SMILES
CCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3c(OC)cccc3OC)c12
Aliases
BDBM580685 (preferred) US11492346, Example 25 (source_name) BDBM580685 (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:BDBM580685 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580685 Open - 10.7270/Q23J3HT5
PubChem CID155423044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3c(OC)cccc3OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028626/BDB028626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028626/BDB028626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028626/BDB028626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028626/BDB028626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028626/BDB028626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580685 Ki 2.74 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580685 Ki 1.83 nM Very high DOI: 10.7270/Q23J3HT5 1