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N'-(benzenesulfonyl)-3-(3-methoxyphenyl)benzohydrazide

E3L058897
Internal ID: BDB058897
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058897/BDB058897.sdf
Basic Properties
Compound ID
E3L058897
Internal ID
BDB058897
Molecular formula
C20H18N2O4S
Molecular weight
382.441000
Exact mass
382.098728
XLogP
2.9855
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 3215.00000000 nM
2 activity record(s) imported
InChIKey
JOCJDTYKWNMSHR-UHFFFAOYSA-N
SMILES
COc1cccc(-c2cccc(C(=O)NNS(=O)(=O)c3ccccc3)c2)c1
Aliases
BDBM50518850 (preferred) N'-(benzenesulfonyl)-3-(3-methoxyphenyl)benzohydrazide (source_name) BDBM50518850 (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:BDBM50518850 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518850 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID135298557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2cccc(C(=O)NNS(=O)(=O)c3ccccc3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058897/BDB058897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058897/BDB058897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058897/BDB058897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058897/BDB058897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058897/BDB058897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518850 IC50 3215 nM Low DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518850 IC50 9000 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1