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US20250304535, Example C42

E3L041493
Internal ID: BDB041493
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041493/BDB041493.sdf
Basic Properties
Compound ID
E3L041493
Internal ID
BDB041493
Molecular formula
C22H24N4O6S
Molecular weight
472.523000
Exact mass
472.141655
XLogP
2.1758
TPSA
121.6400
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
OWJKOTKNAJAFKP-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)OC(C)(C)C2
Aliases
BDBM774004 (preferred) US20250304535, Example C42 (source_name) BDBM774004 (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:BDBM774004 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774004 Open - 10.7270/Q2QC0898
PubChem CID177288364 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(OC)n1)OC(C)(C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041493/BDB041493.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041493/BDB041493.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041493/BDB041493.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041493/BDB041493.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041493/BDB041493.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774004 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1