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US11492346, Example 60

E3L028661
Internal ID: BDB028661
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028661/BDB028661.sdf
Basic Properties
Compound ID
E3L028661
Internal ID
BDB028661
Molecular formula
C21H20N4O5S
Molecular weight
440.481000
Exact mass
440.115441
XLogP
3.4232
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 4.64000000 nM
2 activity record(s) imported
InChIKey
PQJJWKAUQFLWKO-UHFFFAOYSA-N
SMILES
COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(OC4CC4)cc3)c12
Aliases
BDBM580720 (preferred) US11492346, Example 60 (source_name) BDBM580720 (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:BDBM580720 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580720 Open - 10.7270/Q23J3HT5
PubChem CID155423069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(OC4CC4)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028661/BDB028661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028661/BDB028661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028661/BDB028661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028661/BDB028661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028661/BDB028661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580720 Ki 4.64 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580720 Ki 9.81 nM Very high DOI: 10.7270/Q23J3HT5 1