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BDBM50527262

E3L059273
Internal ID: BDB059273
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059273/BDB059273.sdf
Basic Properties
Compound ID
E3L059273
Internal ID
BDB059273
Molecular formula
C17H14F2N4O4S
Molecular weight
408.386000
Exact mass
408.070382
XLogP
1.7824
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
QEHDCKLHHLECPW-UHFFFAOYSA-N
SMILES
COc1cccc(S(=O)(=O)NNC(=O)c2cc(F)cc(-n3cccn3)c2)c1F
Aliases
BDBM50527262 (preferred) 3-fluoro-N'-(2-fluoro-3-methoxyphenyl)sulfonyl-5-pyrazol-1-ylbenzohydrazide (source_name) BDBM50527262 (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:BDBM50527262 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527262 Open - 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID155556610 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(S(=O)(=O)NNC(=O)c2cc(F)cc(-n3cccn3)c2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059273/BDB059273.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059273/BDB059273.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059273/BDB059273.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059273/BDB059273.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059273/BDB059273.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527262 IC50 270 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1