< Back to small molecule database

2-methyl-N'-naphthalen-2-ylsulfonylbenzohydrazide

E3L058844
Internal ID: BDB058844
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058844/BDB058844.sdf
Basic Properties
Compound ID
E3L058844
Internal ID
BDB058844
Molecular formula
C18H16N2O3S
Molecular weight
340.404000
Exact mass
340.088163
XLogP
2.7715
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 19000.00000000 nM
2 activity record(s) imported
InChIKey
OCNWUVBXRWABDY-UHFFFAOYSA-N
SMILES
Cc1ccccc1C(=O)NNS(=O)(=O)c1ccc2ccccc2c1
Aliases
BDBM50518797 (preferred) 2-methyl-N'-naphthalen-2-ylsulfonylbenzohydrazide (source_name) BDBM50518797 (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:BDBM50518797 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518797 Open - 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID8499601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1C(=O)NNS(=O)(=O)c1ccc2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058844/BDB058844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058844/BDB058844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058844/BDB058844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058844/BDB058844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058844/BDB058844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518797 IC50 >125000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518797 IC50 19000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1