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BDBM50527285

E3L059296
Internal ID: BDB059296
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059296/BDB059296.sdf
Basic Properties
Compound ID
E3L059296
Internal ID
BDB059296
Molecular formula
C18H16N4O4S
Molecular weight
384.417000
Exact mass
384.089226
XLogP
1.7755
TPSA
110.2800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 670.00000000 nM
2 activity record(s) imported
InChIKey
GATMKLZRYGVSAK-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-c2ncccn2)c1
Aliases
BDBM50527285 (preferred) N'-(benzenesulfonyl)-3-methoxy-5-pyrimidin-2-ylbenzohydrazide (source_name) BDBM50527285 (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:BDBM50527285 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527285 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298634 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(-c2ncccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059296/BDB059296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059296/BDB059296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059296/BDB059296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059296/BDB059296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059296/BDB059296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527285 IC50 1253 nM Low DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527285 IC50 670 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1