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BDBM50527379

E3L059390
Internal ID: BDB059390
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059390/BDB059390.sdf
Basic Properties
Compound ID
E3L059390
Internal ID
BDB059390
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 3600.00000000 nM
1 activity record(s) imported
InChIKey
SMASDRJSIHVQOV-UHFFFAOYSA-N
SMILES
CCOc1cccc(C(=O)NNS(=O)(=O)c2cccc(Br)c2F)c1
Aliases
BDBM50527379 (preferred) N'-(3-bromo-2-fluorophenyl)sulfonyl-3-ethoxybenzohydrazide (source_name) BDBM50527379 (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:BDBM50527379 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527379 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155545379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(C(=O)NNS(=O)(=O)c2cccc(Br)c2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059390/BDB059390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059390/BDB059390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059390/BDB059390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059390/BDB059390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059390/BDB059390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527379 IC50 3600 nM Low DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1