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US20250304535, Example C55

E3L041506
Internal ID: BDB041506
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041506/BDB041506.sdf
Basic Properties
Compound ID
E3L041506
Internal ID
BDB041506
Molecular formula
C23H26N4O6S
Molecular weight
486.550000
Exact mass
486.157306
XLogP
2.4234
TPSA
121.6400
HBA / HBD
8 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
FMQAVXIBUUUSKC-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)OCC(C)(C)C2
Aliases
BDBM774123 (preferred) US20250304535, Example C55 (source_name) BDBM774123 (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:BDBM774123 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774123 Open - 10.7270/Q2QC0898
PubChem CID177288314 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)OCC(C)(C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041506/BDB041506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041506/BDB041506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041506/BDB041506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041506/BDB041506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041506/BDB041506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774123 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1