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BDBM50651520

E3L065340
Internal ID: BDB065340
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB065340/BDB065340.sdf
Basic Properties
Compound ID
E3L065340
Internal ID
BDB065340
Molecular formula
C21H21NO6S
Molecular weight
415.467000
Exact mass
415.108958
XLogP
3.0268
TPSA
90.9300
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 10430.00000000 nM
1 activity record(s) imported
InChIKey
NTHHBCWMJYPARB-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OC
Aliases
BDBM50651520 (preferred) N-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]naphthalene-2-sulfonamide (source_name) BDBM50651520 (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:BDBM50651520 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651520 Open - 10.7270/Q2FF3Z2R PMID: 37651878
PubChem CID177371942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065340/BDB065340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065340/BDB065340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065340/BDB065340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065340/BDB065340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065340/BDB065340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50651520 IC50 10430 nM Low DOI: 10.7270/Q2FF3Z2R
PMID: 37651878 		1