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BDBM50300425

E3L051490
Internal ID: BDB051490
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB051490/BDB051490.sdf
Basic Properties
Compound ID
E3L051490
Internal ID
BDB051490
Molecular formula
C7H7Cl2NO3S
Molecular weight
256.110000
Exact mass
254.952369
XLogP
1.7797
TPSA
48.3000
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
14 / 1
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
IEOLCPFVHLQOJV-UHFFFAOYSA-N
SMILES
COC(=O)CCn1sc(Cl)c(Cl)c1=O
Aliases
BDBM50300425 (preferred) Methyl 3-(4,5-dichloro-3-oxoisothiazol-2(3H)-yl)propanoate (source_name) BDBM50300425 (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:BDBM50300425 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300425 Open - 10.1016/j.ejmech.2009.07.025 PMID: 19683843
PubChem CID45482638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCn1sc(Cl)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051490/BDB051490.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051490/BDB051490.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051490/BDB051490.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051490/BDB051490.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051490/BDB051490.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50300425 IC50 2600 nM Low DOI: 10.1016/j.ejmech.2009.07.025
PMID: 19683843 		1