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2-(4-Morpholinoaniline)-isothiazol-3(2H)-one

E3L049727
Internal ID: BDB049727
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049727/BDB049727.sdf
Basic Properties
Compound ID
E3L049727
Internal ID
BDB049727
Molecular formula
C13H14N2O2S
Molecular weight
262.334000
Exact mass
262.077599
XLogP
1.7356
TPSA
34.4700
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 7500.00000000 nM
2 activity record(s) imported
InChIKey
AHSHFDSJUPESJL-UHFFFAOYSA-N
SMILES
O=c1ccsn1-c1ccc(N2CCOCC2)cc1
Aliases
BDBM50247909 (preferred) 2-(4-Morpholinoaniline)-isothiazol-3(2H)-one (source_name) BDBM50247909 (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:BDBM50247909 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50247909 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247909 Open - 10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem CID44564514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1ccsn1-c1ccc(N2CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049727/BDB049727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049727/BDB049727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049727/BDB049727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049727/BDB049727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049727/BDB049727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247909 IC50 7500 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50247909 IC50 9900 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1