< Back to small molecule database

US20250304535, Example C56

E3L041507
Internal ID: BDB041507
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041507/BDB041507.sdf
Basic Properties
Compound ID
E3L041507
Internal ID
BDB041507
Molecular formula
C22H24N4O6S
Molecular weight
472.523000
Exact mass
472.141655
XLogP
2.0978
TPSA
121.6400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
YCVRIDBXQYQUSQ-UHFFFAOYSA-N
SMILES
COc1ccc(C2(OC)CC2)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM774124 (preferred) US20250304535, Example C56 (source_name) BDBM774124 (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:BDBM774124 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774124 Open - 10.7270/Q2QC0898
PubChem CID177288379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(OC)CC2)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041507/BDB041507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041507/BDB041507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041507/BDB041507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041507/BDB041507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041507/BDB041507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774124 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1