< Back to small molecule database

BDBM50527231

E3L059242
Internal ID: BDB059242
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059242/BDB059242.sdf
Basic Properties
Compound ID
E3L059242
Internal ID
BDB059242
Molecular formula
C18H16N2O5S
Molecular weight
372.402000
Exact mass
372.077993
XLogP
2.5785
TPSA
97.6400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 478.00000000 nM
2 activity record(s) imported
InChIKey
NPULMECYCMHJNT-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-c2ccco2)c1
Aliases
BDBM50527231 (preferred) N'-(benzenesulfonyl)-3-(furan-2-yl)-5-methoxybenzohydrazide (source_name) BDBM50527231 (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:BDBM50527231 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527231 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-c2ccco2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059242/BDB059242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059242/BDB059242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059242/BDB059242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059242/BDB059242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059242/BDB059242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527231 IC50 480 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527231 IC50 478 nM Moderate DOI: 10.7270/Q25M68S8 1