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US20250304535, Example C27

E3L041479
Internal ID: BDB041479
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041479/BDB041479.sdf
Basic Properties
Compound ID
E3L041479
Internal ID
BDB041479
Molecular formula
C22H26N4O5S
Molecular weight
458.540000
Exact mass
458.162391
XLogP
2.7598
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
VGXHNCREDPZDNT-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2nc(C(C)(C)C)ccc2OC)ccc1Cn1cccn1
Aliases
BDBM773989 (preferred) US20250304535, Example C27 (source_name) BDBM773989 (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:BDBM773989 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773989 Open - 10.7270/Q2QC0898
PubChem CID177288274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2nc(C(C)(C)C)ccc2OC)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041479/BDB041479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041479/BDB041479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041479/BDB041479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041479/BDB041479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041479/BDB041479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM773989 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1