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US20250304535, Example C28

E3L041480
Internal ID: BDB041480
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041480/BDB041480.sdf
Basic Properties
Compound ID
E3L041480
Internal ID
BDB041480
Molecular formula
C23H25N3O6S
Molecular weight
471.535000
Exact mass
471.146407
XLogP
2.7028
TPSA
108.7500
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
RARADXNYIIETNL-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2cc(C3(OC)CC3)ccc2OC)ccc1Cn1cccn1
Aliases
BDBM773990 (preferred) US20250304535, Example C28 (source_name) BDBM773990 (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:BDBM773990 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773990 Open - 10.7270/Q2QC0898
PubChem CID177288335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2cc(C3(OC)CC3)ccc2OC)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041480/BDB041480.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041480/BDB041480.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041480/BDB041480.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041480/BDB041480.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041480/BDB041480.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM773990 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1