< Back to small molecule database

US20250304535, Example C47

E3L041498
Internal ID: BDB041498
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041498/BDB041498.sdf
Basic Properties
Compound ID
E3L041498
Internal ID
BDB041498
Molecular formula
C24H26N4O5S
Molecular weight
482.562000
Exact mass
482.162391
XLogP
3.0011
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
JLJVRWWPAYSBOD-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(C3CC3)n1)OCC2(C)C
Aliases
BDBM774009 (preferred) US20250304535, Example C47 (source_name) BDBM774009 (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:BDBM774009 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774009 Open - 10.7270/Q2QC0898
PubChem CID177288290 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(C3CC3)n1)OCC2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041498/BDB041498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041498/BDB041498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041498/BDB041498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041498/BDB041498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041498/BDB041498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774009 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1