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BDBM471898

E3L019810
Internal ID: BDB019810
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB019810/BDB019810.sdf
Basic Properties
Compound ID
E3L019810
Internal ID
BDB019810
Molecular formula
C19H13F3N2O3S
Molecular weight
406.385000
Exact mass
406.059898
XLogP
3.3942
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 839.00000000 nM
1 activity record(s) imported
InChIKey
XZWNXJXWKUXZSJ-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1F)c1cc(-c2ccc(F)cc2)ccc1F
Aliases
BDBM471898 (preferred) 2-fluoro-5-(4-fluorophenyl)-N'-(2-fluorophenyl)sulfonylbenzohydrazide (source_name) BDBM471898 (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:BDBM471898 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM471898 Open - 10.7270/Q25M68S8
PubChem CID155926750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccccc1F)c1cc(-c2ccc(F)cc2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019810/BDB019810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019810/BDB019810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019810/BDB019810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019810/BDB019810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019810/BDB019810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM471898 IC50 839 nM Moderate DOI: 10.7270/Q25M68S8 1