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US11492346, Example 34

E3L028635
Internal ID: BDB028635
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028635/BDB028635.sdf
Basic Properties
Compound ID
E3L028635
Internal ID
BDB028635
Molecular formula
C18H16N4O4S
Molecular weight
384.417000
Exact mass
384.089226
XLogP
2.8820
TPSA
99.2500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
BMYWRUDYHQPCGF-UHFFFAOYSA-N
SMILES
COc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)ccc12
Aliases
BDBM580694 (preferred) US11492346, Example 34 (source_name) BDBM580694 (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:BDBM580694 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580694 Open - 10.7270/Q23J3HT5
PubChem CID155423063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028635/BDB028635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028635/BDB028635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028635/BDB028635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028635/BDB028635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028635/BDB028635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580694 Ki 30 nM High DOI: 10.7270/Q23J3HT5 1