< Back to small molecule database

US20250145637, Example 7

E3L037278
Internal ID: BDB037278
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037278/BDB037278.sdf
Basic Properties
Compound ID
E3L037278
Internal ID
BDB037278
Molecular formula
C23H24N4O5S
Molecular weight
468.535000
Exact mass
468.146741
XLogP
3.9055
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
ZKESLGIGLXCPCS-UHFFFAOYSA-N
SMILES
CCOc1cc(C)ccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3
Aliases
BDBM739494 (preferred) US20250145637, Example 7 (source_name) BDBM739494 (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:BDBM739494 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM739494 Open - 10.7270/Q23201D1
PubChem CID167459636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C)ccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037278/BDB037278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037278/BDB037278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037278/BDB037278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037278/BDB037278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037278/BDB037278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM739494 IC50 0.5 nM Very high DOI: 10.7270/Q23201D1 1