< Back to small molecule database

US11492346, Example 103

E3L028697
Internal ID: BDB028697
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB028697/BDB028697.sdf
Basic Properties
Compound ID
E3L028697
Internal ID
BDB028697
Molecular formula
C20H20N4O7S
Molecular weight
460.468000
Exact mass
460.105270
XLogP
2.6048
TPSA
137.9400
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
WMHZFMUJBYLENF-UHFFFAOYSA-N
SMILES
COc1ccc(O)c(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM580758 (preferred) US11492346, Example 103 (source_name) BDBM580758 (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:BDBM580758 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM580758 Open - 10.7270/Q23J3HT5
PubChem CID155411275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(O)c(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028697/BDB028697.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028697/BDB028697.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028697/BDB028697.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028697/BDB028697.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028697/BDB028697.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580758 Ki 0.3 nM Very high DOI: 10.7270/Q23J3HT5 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM580758 Ki 0.51 nM Very high DOI: 10.7270/Q23J3HT5 1