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BDBM50527361

E3L059372
Internal ID: BDB059372
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059372/BDB059372.sdf
Basic Properties
Compound ID
E3L059372
Internal ID
BDB059372
Molecular formula
C18H17FN4O4S
Molecular weight
404.423000
Exact mass
404.095454
XLogP
1.9517
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
UXXMMSNXUCLXFS-UHFFFAOYSA-N
SMILES
COc1cccc(F)c1S(=O)(=O)NNC(=O)c1cc(C)cc(-n2cccn2)c1
Aliases
BDBM50527361 (preferred) N'-(2-fluoro-6-methoxyphenyl)sulfonyl-3-methyl-5-pyrazol-1-ylbenzohydrazide (source_name) BDBM50527361 (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:BDBM50527361 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527361 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155518584 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(F)c1S(=O)(=O)NNC(=O)c1cc(C)cc(-n2cccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059372/BDB059372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059372/BDB059372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059372/BDB059372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059372/BDB059372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059372/BDB059372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527361 IC50 110 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1