< Back to small molecule database

BDBM50300420

E3L051485
Internal ID: BDB051485
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB051485/BDB051485.sdf
Basic Properties
Compound ID
E3L051485
Internal ID
BDB051485
Molecular formula
C7H7Cl2NO4S
Molecular weight
272.109000
Exact mass
270.947284
XLogP
1.4458
TPSA
71.3600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
15 / 1
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
TUORGOWQFHVEGP-UHFFFAOYSA-N
SMILES
COC(=O)CCn1c(=O)c(Cl)c(Cl)[s+]1[O-]
Aliases
BDBM50300420 (preferred) Methyl 3-(4,5-dichloro-1-oxido-3-oxoisothiazol-2(3H)-yl)propanoate (source_name) BDBM50300420 (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:BDBM50300420 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300420 Open - 10.1016/j.ejmech.2009.07.025 PMID: 19683843
PubChem CID44612936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCn1c(=O)c(Cl)c(Cl)[s+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051485/BDB051485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051485/BDB051485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051485/BDB051485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051485/BDB051485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051485/BDB051485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50300420 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2009.07.025
PMID: 19683843 		1