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US11492346, Example 77

E3L028678
Internal ID: BDB028678
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028678/BDB028678.sdf
Basic Properties
Compound ID
E3L028678
Internal ID
BDB028678
Molecular formula
C19H16F2N4O4S
Molecular weight
434.424000
Exact mass
434.086032
XLogP
3.8196
TPSA
99.2500
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 8.56000000 nM
2 activity record(s) imported
InChIKey
VYZMXVJODYKTKC-UHFFFAOYSA-N
SMILES
COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3ccc(C(F)F)cc3)c12
Aliases
BDBM580737 (preferred) US11492346, Example 77 (source_name) BDBM580737 (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:BDBM580737 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580737 Open - 10.7270/Q23J3HT5
PubChem CID155423100 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(C(F)F)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028678/BDB028678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028678/BDB028678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028678/BDB028678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028678/BDB028678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028678/BDB028678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580737 Ki 8.56 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580737 Ki 12 nM High DOI: 10.7270/Q23J3HT5 1