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BDBM50651516

E3L065336
Internal ID: BDB065336
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB065336/BDB065336.sdf
Basic Properties
Compound ID
E3L065336
Internal ID
BDB065336
Molecular formula
C19H14F3NO4S
Molecular weight
409.385000
Exact mass
409.059564
XLogP
3.8996
TPSA
72.4700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 10450.00000000 nM
1 activity record(s) imported
InChIKey
BWKNJMHYRLPTMV-UHFFFAOYSA-N
SMILES
O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(OC(F)(F)F)c1
Aliases
BDBM50651516 (preferred) N-[2-oxo-2-[3-(trifluoromethoxy)phenyl]ethyl]naphthalene-2-sulfonamide (source_name) BDBM50651516 (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:BDBM50651516 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651516 Open - 10.7270/Q2FF3Z2R PMID: 37651878
PubChem CID177371938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(OC(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065336/BDB065336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065336/BDB065336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065336/BDB065336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065336/BDB065336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065336/BDB065336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50651516 IC50 10450 nM Low DOI: 10.7270/Q2FF3Z2R
PMID: 37651878 		1