< Back to small molecule database

US20250145637, Example 16

E3L037285
Internal ID: BDB037285
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037285/BDB037285.sdf
Basic Properties
Compound ID
E3L037285
Internal ID
BDB037285
Molecular formula
C22H22N4O5S
Molecular weight
454.508000
Exact mass
454.131091
XLogP
3.5154
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
JWRRCDBLERSWGK-UHFFFAOYSA-N
SMILES
CCOc1cc(C)ccc1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OCC3
Aliases
BDBM739502 (preferred) US20250145637, Example 16 (source_name) BDBM739502 (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:BDBM739502 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM739502 Open - 10.7270/Q23201D1
PubChem CID167459646 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)OCC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037285/BDB037285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037285/BDB037285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037285/BDB037285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037285/BDB037285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037285/BDB037285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM739502 IC50 1.9 nM Very high DOI: 10.7270/Q23201D1 1