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2-(2-Pyridyl)-isothiazol-3(2H)-one

E3L049696
Internal ID: BDB049696
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049696/BDB049696.sdf
Basic Properties
Compound ID
E3L049696
Internal ID
BDB049696
Molecular formula
C8H6N2OS
Molecular weight
178.216000
Exact mass
178.020084
XLogP
1.2940
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 19000.00000000 nM
2 activity record(s) imported
InChIKey
LDQGZDZYAMGIRK-UHFFFAOYSA-N
SMILES
O=c1ccsn1-c1ccccn1
Aliases
BDBM50247584 (preferred) 2-(2-Pyridyl)-isothiazol-3(2H)-one (source_name) BDBM50247584 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50247584 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50247584 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247584 Open - 10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem CID44564009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1ccsn1-c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049696/BDB049696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049696/BDB049696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049696/BDB049696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049696/BDB049696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049696/BDB049696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247584 IC50 19000 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50247584 IC50 28000 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1