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BDBM50346561

E3L053343
Internal ID: BDB053343
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053343/BDB053343.sdf
Basic Properties
Compound ID
E3L053343
Internal ID
BDB053343
Molecular formula
C13H9BrN2OS
Molecular weight
321.199000
Exact mass
319.961896
XLogP
3.5181
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 2990.00000000 nM
1 activity record(s) imported
InChIKey
BWZVJLYXJGXATI-UHFFFAOYSA-N
SMILES
Cc1cnc2sn(-c3ccc(Br)cc3)c(=O)c2c1
Aliases
BDBM50346561 (preferred) 2-(4-Bromophenyl)-5-methylisothiazolo[5,4-b]pyridin-3(2H)-one (source_name) BDBM50346561 (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:BDBM50346561 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346561 Open - 10.1016/j.bmc.2011.01.063 PMID: 21353783
PubChem CID393160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2sn(-c3ccc(Br)cc3)c(=O)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053343/BDB053343.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053343/BDB053343.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053343/BDB053343.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053343/BDB053343.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053343/BDB053343.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346561 IC50 2990 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1