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3-methoxy-N'-naphthalen-2-ylsulfonylbenzohydrazide

E3L058885
Internal ID: BDB058885
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058885/BDB058885.sdf
Basic Properties
Compound ID
E3L058885
Internal ID
BDB058885
Molecular formula
C18H16N2O4S
Molecular weight
356.403000
Exact mass
356.083078
XLogP
2.4717
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 690.00000000 nM
2 activity record(s) imported
InChIKey
ROKWNBABHPRBJH-UHFFFAOYSA-N
SMILES
COc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
Aliases
BDBM50518838 (preferred) 3-methoxy-N'-naphthalen-2-ylsulfonylbenzohydrazide (source_name) BDBM50518838 (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:BDBM50518838 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518838 Open - 10.1021/acs.jmedchem.9b00665; 10.1021/acs.jmedchem.9b02071 PMID: 31256587; 32118427
PubChem CID4374682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058885/BDB058885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058885/BDB058885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058885/BDB058885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058885/BDB058885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058885/BDB058885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518838 IC50 690 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518838 IC50 18000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1