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2-(4-Chloro-3-nitrophenyl)-1,2-thiazol-3-one

E3L053362
Internal ID: BDB053362
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053362/BDB053362.sdf
Basic Properties
Compound ID
E3L053362
Internal ID
BDB053362
Molecular formula
C9H5ClN2O3S
Molecular weight
256.670000
Exact mass
255.970941
XLogP
2.4606
TPSA
65.1400
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
AERQPUOSDNRWKO-UHFFFAOYSA-N
SMILES
O=c1ccsn1-c1ccc(Cl)c([N+](=O)[O-])c1
Aliases
BDBM50346580 (preferred) 2-(4-Chloro-3-nitrophenyl)-1,2-thiazol-3-one (source_name) BDBM50346580 (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:BDBM50346580 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346580 Open - 10.1016/j.bmc.2011.01.063 PMID: 21353783
PubChem CID56676691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1ccsn1-c1ccc(Cl)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053362/BDB053362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053362/BDB053362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053362/BDB053362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053362/BDB053362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053362/BDB053362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346580 IC50 4800 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1