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BDBM50527276

E3L059287
Internal ID: BDB059287
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059287/BDB059287.sdf
Basic Properties
Compound ID
E3L059287
Internal ID
BDB059287
Molecular formula
C20H16F2N2O3S
Molecular weight
402.422000
Exact mass
402.084970
XLogP
3.5635
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
WKUGGXSMLJTWPX-UHFFFAOYSA-N
SMILES
Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1F
Aliases
BDBM50527276 (preferred) 2-fluoro-N'-(2-fluorophenyl)sulfonyl-3-methyl-5-phenylbenzohydrazide (source_name) BDBM50527276 (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:BDBM50527276 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527276 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155516964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059287/BDB059287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059287/BDB059287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059287/BDB059287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059287/BDB059287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059287/BDB059287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527276 IC50 48 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1