< Back to small molecule database

US11492346, Example 17

E3L028618
Internal ID: BDB028618
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028618/BDB028618.sdf
Basic Properties
Compound ID
E3L028618
Internal ID
BDB028618
Molecular formula
C20H20N4O5S
Molecular weight
428.470000
Exact mass
428.115441
XLogP
3.1990
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 0.51000000 nM
2 activity record(s) imported
InChIKey
JHHNQSUGVIGBFC-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM580677 (preferred) US11492346, Example 17 (source_name) BDBM580677 (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:BDBM580677 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580677 Open - 10.7270/Q23J3HT5
PubChem CID155422983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028618/BDB028618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028618/BDB028618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028618/BDB028618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028618/BDB028618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028618/BDB028618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580677 Ki 0.51 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580677 Ki 0.7 nM Very high DOI: 10.7270/Q23J3HT5 1