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N'-naphthalen-2-ylsulfonyl-3-pyridin-3-ylbenzohydrazide

E3L019809
Internal ID: BDB019809
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB019809/BDB019809.sdf
Basic Properties
Compound ID
E3L019809
Internal ID
BDB019809
Molecular formula
C22H17N3O3S
Molecular weight
403.463000
Exact mass
403.099062
XLogP
3.5251
TPSA
88.1600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 13148.00000000 nM
1 activity record(s) imported
InChIKey
VOJUNAVICFXYHG-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(-c2cccnc2)c1
Aliases
BDBM471856 (preferred) N'-naphthalen-2-ylsulfonyl-3-pyridin-3-ylbenzohydrazide (source_name) BDBM471856 (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:BDBM471856 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM471856 Open - 10.7270/Q25M68S8
PubChem CID155926743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(-c2cccnc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019809/BDB019809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019809/BDB019809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019809/BDB019809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019809/BDB019809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019809/BDB019809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM471856 IC50 13148 nM Low DOI: 10.7270/Q25M68S8 1