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2-fluoro-N'-naphthalen-2-ylsulfonylbenzohydrazide

E3L058848
Internal ID: BDB058848
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058848/BDB058848.sdf
Basic Properties
Compound ID
E3L058848
Internal ID
BDB058848
Molecular formula
C17H13FN2O3S
Molecular weight
344.367000
Exact mass
344.063091
XLogP
2.6022
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 490.00000000 nM
4 activity record(s) imported
InChIKey
CMGWGSMHPCWLOH-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
Aliases
BDBM50518801 (preferred) 2-fluoro-N'-naphthalen-2-ylsulfonylbenzohydrazide (source_name) BDBM50518801 (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:BDBM50518801 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518801 Open - 10.1021/acs.jmedchem.9b00665; 10.1021/acs.jmedchem.9b02071; 10.7270/Q2FF3Z2R PMID: 31256587; 32118427; 37651878
PubChem CID877350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058848/BDB058848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058848/BDB058848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058848/BDB058848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058848/BDB058848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058848/BDB058848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518801 IC50 1000 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518801 IC50 490 nM Moderate DOI: 10.7270/Q2FF3Z2R
PMID: 37651878 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518801 IC50 12000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518801 IC50 490 nM Moderate DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1