< Back to small molecule database

BDBM50527364

E3L059375
Internal ID: BDB059375
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059375/BDB059375.sdf
Basic Properties
Compound ID
E3L059375
Internal ID
BDB059375
Molecular formula
C16H12F2N4O4S
Molecular weight
394.359000
Exact mass
394.054732
XLogP
1.4794
TPSA
113.3200
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
YWHWWSGHIUDZPG-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1cc(O)ccc1F)c1cc(F)cc(-n2cccn2)c1
Aliases
BDBM50527364 (preferred) 3-fluoro-N'-(2-fluoro-5-hydroxyphenyl)sulfonyl-5-pyrazol-1-ylbenzohydrazide (source_name) BDBM50527364 (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:BDBM50527364 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527364 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155517905 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1cc(O)ccc1F)c1cc(F)cc(-n2cccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059375/BDB059375.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059375/BDB059375.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059375/BDB059375.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059375/BDB059375.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059375/BDB059375.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527364 IC50 26 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1