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N'-(2-fluorophenyl)sulfonyl-3-phenylbenzohydrazide

E3L059292
Internal ID: BDB059292
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059292/BDB059292.sdf
Basic Properties
Compound ID
E3L059292
Internal ID
BDB059292
Molecular formula
C19H15FN2O3S
Molecular weight
370.405000
Exact mass
370.078742
XLogP
3.1160
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 139.00000000 nM
3 activity record(s) imported
InChIKey
PJPDFQSMVBLGDH-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2ccccc2)c1
Aliases
BDBM50527281 (preferred) N'-(2-fluorophenyl)sulfonyl-3-phenylbenzohydrazide (source_name) BDBM50527281 (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:BDBM50527281 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527281 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID124132147 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(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059292/BDB059292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059292/BDB059292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059292/BDB059292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059292/BDB059292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059292/BDB059292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527281 IC50 140 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527281 IC50 139 nM Moderate DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527281 IC50 8900 nM Low DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1