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Methyl 6-(5-chloro-3-oxoisothiazol-2(3H)-yl)hexanoate

E3L049714
Internal ID: BDB049714
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049714/BDB049714.sdf
Basic Properties
Compound ID
E3L049714
Internal ID
BDB049714
Molecular formula
C10H14ClNO3S
Molecular weight
263.746000
Exact mass
263.038292
XLogP
2.2966
TPSA
48.3000
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
16 / 1
Activity summary
IC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
INYRXSOKQIQGSK-UHFFFAOYSA-N
SMILES
COC(=O)CCCCCn1sc(Cl)cc1=O
Aliases
BDBM50247842 (preferred) Methyl 6-(5-chloro-3-oxoisothiazol-2(3H)-yl)hexanoate (source_name) BDBM50247842 (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:BDBM50247842 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247842 Open - 10.1016/j.bmc.2008.12.008 PMID: 19111471
PubChem CID44564429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCCCCn1sc(Cl)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049714/BDB049714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049714/BDB049714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049714/BDB049714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049714/BDB049714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049714/BDB049714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247842 IC50 3200 nM Low DOI: 10.1016/j.bmc.2008.12.008
PMID: 19111471 		1