< Back to small molecule database

US20250304535, Example C76

E3L041524
Internal ID: BDB041524
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041524/BDB041524.sdf
Basic Properties
Compound ID
E3L041524
Internal ID
BDB041524
Molecular formula
C23H26N4O5S
Molecular weight
470.551000
Exact mass
470.162391
XLogP
2.9039
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
XOPSOKMRZMZPNW-UHFFFAOYSA-N
SMILES
COc1ccc(C2(C)CCC2)cc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM774144 (preferred) US20250304535, Example C76 (source_name) BDBM774144 (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:BDBM774144 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774144 Open - 10.7270/Q2QC0898
PubChem CID177288311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C)CCC2)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/BDB041524/BDB041524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041524/BDB041524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041524/BDB041524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041524/BDB041524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041524/BDB041524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM774144 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1