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N'-(benzenesulfonyl)-5-ethenoxy-2-fluorobenzohydrazide

E3L019811
Internal ID: BDB019811
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB019811/BDB019811.sdf
Basic Properties
Compound ID
E3L019811
Internal ID
BDB019811
Molecular formula
C15H13FN2O4S
Molecular weight
336.344000
Exact mass
336.058006
XLogP
1.9713
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 53.00000000 nM
1 activity record(s) imported
InChIKey
PZHVMTBGZZATCI-UHFFFAOYSA-N
SMILES
C=COc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
Aliases
BDBM471901 (preferred) N'-(benzenesulfonyl)-5-ethenoxy-2-fluorobenzohydrazide (source_name) BDBM471901 (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:BDBM471901 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM471901 Open - 10.7270/Q25M68S8
PubChem CID155926751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=COc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019811/BDB019811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019811/BDB019811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019811/BDB019811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019811/BDB019811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019811/BDB019811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM471901 IC50 53 nM High DOI: 10.7270/Q25M68S8 1