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BDBM50527230

E3L059241
Internal ID: BDB059241
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059241/BDB059241.sdf
Basic Properties
Compound ID
E3L059241
Internal ID
BDB059241
Molecular formula
C17H15FN4O3S
Molecular weight
374.397000
Exact mass
374.084890
XLogP
1.9431
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 62.00000000 nM
2 activity record(s) imported
InChIKey
HKELVRVKFVSBKX-UHFFFAOYSA-N
SMILES
Cc1cc(-n2cccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
Aliases
BDBM50527230 (preferred) 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(1H-pyrazol-1-yl)benzohydrazide (source_name) BDBM50527230 (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:BDBM50527230 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527230 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-n2cccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059241/BDB059241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059241/BDB059241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059241/BDB059241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059241/BDB059241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059241/BDB059241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527230 IC50 62 nM High DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527230 IC50 78 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1