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N'-(benzenesulfonyl)-3-(1H-pyrazol-5-yl)benzohydrazide

E3L019806
Internal ID: BDB019806
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB019806/BDB019806.sdf
Basic Properties
Compound ID
E3L019806
Internal ID
BDB019806
Molecular formula
C16H14N4O3S
Molecular weight
342.380000
Exact mass
342.078661
XLogP
1.7000
TPSA
103.9500
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 7438.00000000 nM
1 activity record(s) imported
InChIKey
WESADXCOGDXNPG-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2cc[nH]n2)c1
Aliases
BDBM471729 (preferred) N'-(benzenesulfonyl)-3-(1H-pyrazol-5-yl)benzohydrazide (source_name) BDBM471729 (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:BDBM471729 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM471729 Open - 10.7270/Q25M68S8
PubChem CID124132114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2cc[nH]n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019806/BDB019806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019806/BDB019806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019806/BDB019806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019806/BDB019806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019806/BDB019806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM471729 IC50 7438 nM Low DOI: 10.7270/Q25M68S8 1