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US11492346, Example 55

E3L028656
Internal ID: BDB028656
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028656/BDB028656.sdf
Basic Properties
Compound ID
E3L028656
Internal ID
BDB028656
Molecular formula
C21H20N4O6S
Molecular weight
456.480000
Exact mass
456.110355
XLogP
2.9770
TPSA
125.5500
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 178.00000000 nM
2 activity record(s) imported
InChIKey
ONRWRDKILWMGSZ-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(C)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM580715 (preferred) US11492346, Example 55 (source_name) BDBM580715 (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:BDBM580715 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580715 Open - 10.7270/Q23J3HT5
PubChem CID155432581 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1cccc(C)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028656/BDB028656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028656/BDB028656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028656/BDB028656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028656/BDB028656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028656/BDB028656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component
BindingDB:BDBM580715 Ki 178 nM Moderate DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component
BindingDB:BDBM580715 Ki 291 nM Moderate DOI: 10.7270/Q23J3HT5 1