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BDBM50518804

E3L058851
Internal ID: BDB058851
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058851/BDB058851.sdf
Basic Properties
Compound ID
E3L058851
Internal ID
BDB058851
Molecular formula
C18H13F3N2O3S
Molecular weight
394.374000
Exact mass
394.059898
XLogP
3.4819
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
LTMDQJVIRSYGBF-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1
Aliases
BDBM50518804 (preferred) N'-naphthalen-2-ylsulfonyl-3-(trifluoromethyl)benzohydrazide (source_name) BDBM50518804 (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:BDBM50518804 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518804 Open - 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID155542158 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)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058851/BDB058851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058851/BDB058851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058851/BDB058851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058851/BDB058851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058851/BDB058851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518804 IC50 11000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1