< Back to small molecule database

N'-(benzenesulfonyl)-3-cyclopentyloxybenzohydrazide

E3L059343
Internal ID: BDB059343
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059343/BDB059343.sdf
Basic Properties
Compound ID
E3L059343
Internal ID
BDB059343
Molecular formula
C18H20N2O4S
Molecular weight
360.435000
Exact mass
360.114378
XLogP
2.6313
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 406.00000000 nM
2 activity record(s) imported
InChIKey
NMMIEPGFDDMZMV-UHFFFAOYSA-N
SMILES
O=C(NNS(=O)(=O)c1ccccc1)c1cccc(OC2CCCC2)c1
Aliases
BDBM50527332 (preferred) N'-(benzenesulfonyl)-3-cyclopentyloxybenzohydrazide (source_name) BDBM50527332 (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:BDBM50527332 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527332 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298554 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNS(=O)(=O)c1ccccc1)c1cccc(OC2CCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059343/BDB059343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059343/BDB059343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059343/BDB059343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059343/BDB059343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059343/BDB059343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527332 IC50 440 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527332 IC50 406 nM Moderate DOI: 10.7270/Q25M68S8 1