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BDBM50527368

E3L059379
Internal ID: BDB059379
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059379/BDB059379.sdf
Basic Properties
Compound ID
E3L059379
Internal ID
BDB059379
Molecular formula
C15H14BrFN2O4S
Molecular weight
417.256000
Exact mass
415.984168
XLogP
2.6102
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 530.00000000 nM
1 activity record(s) imported
InChIKey
NMGXRPUNWOWJGO-UHFFFAOYSA-N
SMILES
CCOc1cccc(C(=O)NNS(=O)(=O)c2cc(Br)ccc2F)c1
Aliases
BDBM50527368 (preferred) N'-(5-bromo-2-fluorophenyl)sulfonyl-3-ethoxybenzohydrazide (source_name) BDBM50527368 (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:BDBM50527368 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527368 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155558104 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(C(=O)NNS(=O)(=O)c2cc(Br)ccc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059379/BDB059379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059379/BDB059379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059379/BDB059379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059379/BDB059379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059379/BDB059379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527368 IC50 530 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1