< Back to small molecule database

BDBM50300416

E3L051481
Internal ID: BDB051481
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB051481/BDB051481.sdf
Basic Properties
Compound ID
E3L051481
Internal ID
BDB051481
Molecular formula
C19H33NO4S2
Molecular weight
403.610000
Exact mass
403.185101
XLogP
5.1520
TPSA
71.3600
HBA / HBD
5 / 0
Rotatable bonds
15
Heavy atoms / rings
26 / 1
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
GZZCNCOHGPBJKE-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCSc1cc(=O)n(CCC(=O)OC)[s+]1[O-]
Aliases
BDBM50300416 (preferred) Methyl 3-[5-(dodecylthio)-1-oxido-3-oxoisothiazol-2(3H)-yl]propanoate (source_name) BDBM50300416 (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:BDBM50300416 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300416 Open - 10.1016/j.ejmech.2009.07.025 PMID: 19683843
PubChem CID44612938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCSc1cc(=O)n(CCC(=O)OC)[s+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051481/BDB051481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051481/BDB051481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051481/BDB051481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051481/BDB051481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051481/BDB051481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50300416 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2009.07.025
PMID: 19683843 		1