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BDBM50518816

E3L058863
Internal ID: BDB058863
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058863/BDB058863.sdf
Basic Properties
Compound ID
E3L058863
Internal ID
BDB058863
Molecular formula
C16H17FN2O3S
Molecular weight
336.388000
Exact mass
336.094392
XLogP
2.5724
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 19000.00000000 nM
1 activity record(s) imported
InChIKey
DTHASVYKTRUVID-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1
Aliases
BDBM50518816 (preferred) 2-fluoro-N'-[4-(propan-2-yl)benzenesulfonyl]benzohydrazide (source_name) BDBM50518816 (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:BDBM50518816 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518816 Open - 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID8523906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(S(=O)(=O)NNC(=O)c2ccccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058863/BDB058863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058863/BDB058863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058863/BDB058863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058863/BDB058863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058863/BDB058863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518816 IC50 19000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1