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US11492346, Example 5

E3L028607
Internal ID: BDB028607
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028607/BDB028607.sdf
Basic Properties
Compound ID
E3L028607
Internal ID
BDB028607
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 1.11000000 nM
2 activity record(s) imported
InChIKey
ZMXHKKITBJLUKM-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c(OC)c1
Aliases
BDBM580665 (preferred) US11492346, Example 5 (source_name) BDBM580665 (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:BDBM580665 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580665 Open - 10.7270/Q23J3HT5
PubChem CID166022457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028607/BDB028607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028607/BDB028607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028607/BDB028607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028607/BDB028607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028607/BDB028607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580665 Ki 1.11 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580665 Ki 1.38 nM Very high DOI: 10.7270/Q23J3HT5 1