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3-bromo-N'-(2-fluorophenyl)sulfonylbenzohydrazide

E3L059291
Internal ID: BDB059291
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059291/BDB059291.sdf
Basic Properties
Compound ID
E3L059291
Internal ID
BDB059291
Molecular formula
C13H10BrFN2O3S
Molecular weight
373.203000
Exact mass
371.957953
XLogP
2.2115
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 180.00000000 nM
2 activity record(s) imported
InChIKey
ROMNJRYAANGKDE-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(Br)c1
Aliases
BDBM50527280 (preferred) 3-bromo-N'-(2-fluorophenyl)sulfonylbenzohydrazide (source_name) BDBM50527280 (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:BDBM50527280 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527280 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155532167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(Br)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059291/BDB059291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059291/BDB059291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059291/BDB059291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059291/BDB059291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059291/BDB059291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527280 IC50 180 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527280 IC50 1800 nM Low DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1