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BDBM50247845

E3L049717
Internal ID: BDB049717
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049717/BDB049717.sdf
Basic Properties
Compound ID
E3L049717
Internal ID
BDB049717
Molecular formula
C13H13ClN2O3S
Molecular weight
312.778000
Exact mass
312.033541
XLogP
2.4896
TPSA
60.3300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
BFHUPJVBMNRYFJ-UHFFFAOYSA-N
SMILES
O=C(NCCn1sc(Cl)cc1=O)OCc1ccccc1
Aliases
BDBM50247845 (preferred) Benzyl [2-(5-chloro-3-oxoisothiazol-2(3H)-yl)ethyl]carbamate (source_name) BDBM50247845 (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:BDBM50247845 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247845 Open - 10.1016/j.bmc.2008.12.008 PMID: 19111471
PubChem CID44564432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCn1sc(Cl)cc1=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049717/BDB049717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049717/BDB049717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049717/BDB049717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049717/BDB049717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049717/BDB049717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247845 IC50 2600 nM Low DOI: 10.1016/j.bmc.2008.12.008
PMID: 19111471 		1