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BDBM50518844

E3L058891
Internal ID: BDB058891
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058891/BDB058891.sdf
Basic Properties
Compound ID
E3L058891
Internal ID
BDB058891
Molecular formula
C18H13F3N2O4S
Molecular weight
410.373000
Exact mass
410.054813
XLogP
3.3617
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 125000.00000000 nM
1 activity record(s) imported
InChIKey
FZZPEOHFVGFPGW-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(OC(F)(F)F)cc1
Aliases
BDBM50518844 (preferred) N'-naphthalen-2-ylsulfonyl-4-(trifluoromethoxy)benzohydrazide (source_name) BDBM50518844 (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:BDBM50518844 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518844 Open - 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID155549072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(OC(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058891/BDB058891.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058891/BDB058891.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058891/BDB058891.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058891/BDB058891.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058891/BDB058891.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518844 IC50 >125000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1