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N'-(benzenesulfonyl)-3-pyrimidin-2-ylbenzohydrazide

E3L059381
Internal ID: BDB059381
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059381/BDB059381.sdf
Basic Properties
Compound ID
E3L059381
Internal ID
BDB059381
Molecular formula
C17H14N4O3S
Molecular weight
354.391000
Exact mass
354.078661
XLogP
1.7669
TPSA
101.0500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 630.00000000 nM
2 activity record(s) imported
InChIKey
IITFYBBDFUPGPH-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ncccn2)c1
Aliases
BDBM50527370 (preferred) N'-(benzenesulfonyl)-3-pyrimidin-2-ylbenzohydrazide (source_name) BDBM50527370 (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:BDBM50527370 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527370 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298532 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(-c2ncccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059381/BDB059381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059381/BDB059381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059381/BDB059381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059381/BDB059381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059381/BDB059381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527370 IC50 674 nM Moderate DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527370 IC50 630 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1