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N'-naphthalen-2-ylsulfonyl-3-phenylbenzohydrazide

E3L058887
Internal ID: BDB058887
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058887/BDB058887.sdf
Basic Properties
Compound ID
E3L058887
Internal ID
BDB058887
Molecular formula
C23H18N2O3S
Molecular weight
402.475000
Exact mass
402.103813
XLogP
4.1301
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 880.00000000 nM
3 activity record(s) imported
InChIKey
NKHHGGBZOWRTLG-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1
Aliases
BDBM50518840 (preferred) N'-naphthalen-2-ylsulfonyl-3-phenylbenzohydrazide (source_name) BDBM50518840 (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:BDBM50518840 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518840 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID134581277 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(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058887/BDB058887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058887/BDB058887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058887/BDB058887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058887/BDB058887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058887/BDB058887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518840 IC50 3000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518840 IC50 880 nM Moderate DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518840 IC50 2951 nM Low DOI: 10.7270/Q25M68S8 1