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US20250304535, Example C49

E3L041500
Internal ID: BDB041500
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041500/BDB041500.sdf
Basic Properties
Compound ID
E3L041500
Internal ID
BDB041500
Molecular formula
C23H25N3O6S
Molecular weight
471.535000
Exact mass
471.146407
XLogP
2.7373
TPSA
108.7500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
CBWSHURMDRTDEE-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2c(OC)ccc3c2OCC3(C)C)ccc1Cn1cccn1
Aliases
BDBM774011 (preferred) US20250304535, Example C49 (source_name) BDBM774011 (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:BDBM774011 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774011 Open - 10.7270/Q2QC0898
PubChem CID177288285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2c(OC)ccc3c2OCC3(C)C)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041500/BDB041500.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041500/BDB041500.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041500/BDB041500.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041500/BDB041500.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041500/BDB041500.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774011 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1