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BDBM50346563

E3L053345
Internal ID: BDB053345
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053345/BDB053345.sdf
Basic Properties
Compound ID
E3L053345
Internal ID
BDB053345
Molecular formula
C12H6BrN3O3S
Molecular weight
352.169000
Exact mass
350.931324
XLogP
3.1179
TPSA
78.0300
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 860.00000000 nM
2 activity record(s) imported
InChIKey
APCZVVNESMLVLD-UHFFFAOYSA-N
SMILES
O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Br)cc1
Aliases
BDBM50346563 (preferred) 2-(4-Bromophenyl)-5-nitro-isothiazolo[5,4-b]pyridin-3-one (source_name) BDBM50346563 (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:BDBM50346563 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346563 Open - 10.1016/j.bmc.2011.01.063 PMID: 21353783
PubChem CID393162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053345/BDB053345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053345/BDB053345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053345/BDB053345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053345/BDB053345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053345/BDB053345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346563 IC50 860 nM Moderate DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346563 IC50 4910 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1