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US11492346, Example 81

E3L028682
Internal ID: BDB028682
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028682/BDB028682.sdf
Basic Properties
Compound ID
E3L028682
Internal ID
BDB028682
Molecular formula
C21H19N5O5S
Molecular weight
453.480000
Exact mass
453.110690
XLogP
3.5856
TPSA
125.2800
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 9.96000000 nM
2 activity record(s) imported
InChIKey
YRWIRLQPQFBYIK-UHFFFAOYSA-N
SMILES
CCc1nc2cc(S(=O)(=O)Nc3noc4cc(Cn5cccn5)cc(OC)c34)ccc2o1
Aliases
BDBM580741 (preferred) US11492346, Example 81 (source_name) BDBM580741 (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:BDBM580741 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580741 Open - 10.7270/Q23J3HT5
PubChem CID155433006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2cc(S(=O)(=O)Nc3noc4cc(Cn5cccn5)cc(OC)c34)ccc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028682/BDB028682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028682/BDB028682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028682/BDB028682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028682/BDB028682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028682/BDB028682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580741 Ki 18 nM High DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580741 Ki 9.96 nM Very high DOI: 10.7270/Q23J3HT5 1