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3-amino-N'-naphthalen-2-ylsulfonylbenzohydrazide

E3L058886
Internal ID: BDB058886
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058886/BDB058886.sdf
Basic Properties
Compound ID
E3L058886
Internal ID
BDB058886
Molecular formula
C17H15N3O3S
Molecular weight
341.392000
Exact mass
341.083412
XLogP
2.0453
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 19000.00000000 nM
1 activity record(s) imported
InChIKey
OCIQTHRWJVZLRJ-UHFFFAOYSA-N
SMILES
Nc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
Aliases
BDBM50518839 (preferred) 3-amino-N'-naphthalen-2-ylsulfonylbenzohydrazide (source_name) BDBM50518839 (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:BDBM50518839 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518839 Open - 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID155553317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058886/BDB058886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058886/BDB058886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058886/BDB058886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058886/BDB058886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058886/BDB058886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518839 IC50 19000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1