< Back to small molecule database

2-(3-Methoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one

E3L053353
Internal ID: BDB053353
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053353/BDB053353.sdf
Basic Properties
Compound ID
E3L053353
Internal ID
BDB053353
Molecular formula
C13H10N2O2S
Molecular weight
258.302000
Exact mass
258.046299
XLogP
2.4558
TPSA
44.1200
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 5030.00000000 nM
1 activity record(s) imported
InChIKey
PJPDVAXQZXLJFP-UHFFFAOYSA-N
SMILES
COc1cccc(-n2sc3ncccc3c2=O)c1
Aliases
BDBM50346571 (preferred) 2-(3-Methoxyphenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one (source_name) BDBM50346571 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50346571 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346571 Open - 10.1016/j.bmc.2011.01.063 PMID: 21353783
PubChem CID10355152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-n2sc3ncccc3c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053353/BDB053353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053353/BDB053353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053353/BDB053353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053353/BDB053353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053353/BDB053353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346571 IC50 5030 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1