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N'-(2-fluorobenzenesulfonyl)benzohydrazide

E3L059355
Internal ID: BDB059355
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059355/BDB059355.sdf
Basic Properties
Compound ID
E3L059355
Internal ID
BDB059355
Molecular formula
C13H11FN2O3S
Molecular weight
294.307000
Exact mass
294.047441
XLogP
1.4490
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 800.00000000 nM
2 activity record(s) imported
InChIKey
DNZDKRQQOYZLNO-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1F)c1ccccc1
Aliases
BDBM50527344 (preferred) N'-(2-fluorobenzenesulfonyl)benzohydrazide (source_name) BDBM50527344 (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:BDBM50527344 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527344 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID16385222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccccc1F)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059355/BDB059355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059355/BDB059355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059355/BDB059355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059355/BDB059355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059355/BDB059355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527344 IC50 800 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527344 IC50 7000 nM Low DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1