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BDBM50518800

E3L058847
Internal ID: BDB058847
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058847/BDB058847.sdf
Basic Properties
Compound ID
E3L058847
Internal ID
BDB058847
Molecular formula
C18H12F4N2O3S
Molecular weight
412.364000
Exact mass
412.050476
XLogP
3.6210
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 77.00000000 nM
2 activity record(s) imported
InChIKey
RAFCARAEYQPGRJ-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1F
Aliases
BDBM50518800 (preferred) 2-fluoro-N'-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)benzohydrazide (source_name) BDBM50518800 (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:BDBM50518800 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518800 Open - 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID155538204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058847/BDB058847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058847/BDB058847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058847/BDB058847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058847/BDB058847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058847/BDB058847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518800 IC50 77 nM High DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518800 IC50 870 nM Moderate DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1