< Back to small molecule database

US11492346, Example 29

E3L028630
Internal ID: BDB028630
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028630/BDB028630.sdf
Basic Properties
Compound ID
E3L028630
Internal ID
BDB028630
Molecular formula
C22H22N4O5S
Molecular weight
454.508000
Exact mass
454.131091
XLogP
3.3793
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 0.53000000 nM
1 activity record(s) imported
InChIKey
DPCUUFJXACPMMP-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1S(=O)(=O)Nc1noc3cc(Cn4cccn4)cc(OC)c13)CCC2
Aliases
BDBM580689 (preferred) US11492346, Example 29 (source_name) BDBM580689 (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:BDBM580689 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580689 Open - 10.7270/Q23J3HT5
PubChem CID155432978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1S(=O)(=O)Nc1noc3cc(Cn4cccn4)cc(OC)c13)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028630/BDB028630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028630/BDB028630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028630/BDB028630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028630/BDB028630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028630/BDB028630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580689 Ki 0.53 nM Very high DOI: 10.7270/Q23J3HT5 1