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US20250304535, Example C7

E3L041460
Internal ID: BDB041460
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041460/BDB041460.sdf
Basic Properties
Compound ID
E3L041460
Internal ID
BDB041460
Molecular formula
C23H27N3O5S
Molecular weight
457.552000
Exact mass
457.167142
XLogP
3.3648
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
LWPWRISGOJPKJO-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2cc(C(C)(C)C)ccc2OC)ccc1Cn1cccn1
Aliases
BDBM773967 (preferred) US20250304535, Example C7 (source_name) BDBM773967 (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:BDBM773967 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773967 Open - 10.7270/Q2QC0898
PubChem CID177288339 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(C(C)(C)C)ccc2OC)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041460/BDB041460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041460/BDB041460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041460/BDB041460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041460/BDB041460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041460/BDB041460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM773967 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1