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BDBM50527345

E3L059356
Internal ID: BDB059356
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059356/BDB059356.sdf
Basic Properties
Compound ID
E3L059356
Internal ID
BDB059356
Molecular formula
C15H12FN5O3S
Molecular weight
361.358000
Exact mass
361.064488
XLogP
1.0297
TPSA
105.9800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 340.00000000 nM
1 activity record(s) imported
InChIKey
LRNHSHONBKSSHT-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1)c1cc(-n2nccn2)ccc1F
Aliases
BDBM50527345 (preferred) N'-(benzenesulfonyl)-2-fluoro-5-(triazol-2-yl)benzohydrazide (source_name) BDBM50527345 (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:BDBM50527345 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527345 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155548055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccccc1)c1cc(-n2nccn2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059356/BDB059356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059356/BDB059356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059356/BDB059356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059356/BDB059356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059356/BDB059356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527345 IC50 340 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1