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US20250304535, Example C36

E3L041488
Internal ID: BDB041488
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB041488/BDB041488.sdf
Basic Properties
Compound ID
E3L041488
Internal ID
BDB041488
Molecular formula
C22H24F2N4O4S
Molecular weight
478.521000
Exact mass
478.148633
XLogP
3.6888
TPSA
103.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
QMPAHTZWGXKGOP-UHFFFAOYSA-N
SMILES
COc1ccc(C(C)(C)C)nc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C(F)F)c1
Aliases
BDBM773998 (preferred) US20250304535, Example C36 (source_name) BDBM773998 (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:BDBM773998 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773998 Open - 10.7270/Q2QC0898
PubChem CID177288309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)(C)C)nc1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(C(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041488/BDB041488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041488/BDB041488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041488/BDB041488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041488/BDB041488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041488/BDB041488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM773998 IC50 >100 nM Uncertain DOI: 10.7270/Q2QC0898 1