< Back to small molecule database

US20250304535, Example C16

E3L041468
Internal ID: BDB041468
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041468/BDB041468.sdf
Basic Properties
Compound ID
E3L041468
Internal ID
BDB041468
Molecular formula
C23H26N4O4S
Molecular weight
454.552000
Exact mass
454.167476
XLogP
3.3942
TPSA
103.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
DCAJBEBXIGDKNR-UHFFFAOYSA-N
SMILES
C=Cc1cc(C(=O)NS(=O)(=O)c2nc(C(C)(C)C)ccc2OC)ccc1Cn1cccn1
Aliases
BDBM773976 (preferred) US20250304535, Example C16 (source_name) BDBM773976 (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:BDBM773976 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773976 Open - 10.7270/Q2QC0898
PubChem CID177288294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=Cc1cc(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/BDB041468/BDB041468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041468/BDB041468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041468/BDB041468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041468/BDB041468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041468/BDB041468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM773976 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1