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N'-(4-aminophenyl)sulfonyl-2-fluorobenzohydrazide

E3L058865
Internal ID: BDB058865
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058865/BDB058865.sdf
Basic Properties
Compound ID
E3L058865
Internal ID
BDB058865
Molecular formula
C13H12FN3O3S
Molecular weight
309.322000
Exact mass
309.058340
XLogP
1.0312
TPSA
101.2900
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 12500.00000000 nM
1 activity record(s) imported
InChIKey
OSKHIKFWIXCOSA-UHFFFAOYSA-N
SMILES
Nc1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1
Aliases
BDBM50518818 (preferred) N'-(4-aminophenyl)sulfonyl-2-fluorobenzohydrazide (source_name) BDBM50518818 (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:BDBM50518818 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518818 Open - 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID155528514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058865/BDB058865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058865/BDB058865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058865/BDB058865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058865/BDB058865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058865/BDB058865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518818 IC50 >12500 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1