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US11492346, Example 39

E3L028640
Internal ID: BDB028640
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028640/BDB028640.sdf
Basic Properties
Compound ID
E3L028640
Internal ID
BDB028640
Molecular formula
C20H20N4O6S
Molecular weight
444.469000
Exact mass
444.110355
XLogP
2.8992
TPSA
117.7100
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 0.74000000 nM
1 activity record(s) imported
InChIKey
OLJUXAPJGMMIKL-UHFFFAOYSA-N
SMILES
COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Cn1cccn1
Aliases
BDBM580699 (preferred) US11492346, Example 39 (source_name) BDBM580699 (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:BDBM580699 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580699 Open - 10.7270/Q23J3HT5
PubChem CID155423086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2cc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028640/BDB028640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028640/BDB028640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028640/BDB028640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028640/BDB028640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028640/BDB028640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580699 Ki 0.74 nM Very high DOI: 10.7270/Q23J3HT5 1