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5-Phenylureidomethyl-2-phenylisothiazol-3(2H)-one

E3L049695
Internal ID: BDB049695
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049695/BDB049695.sdf
Basic Properties
Compound ID
E3L049695
Internal ID
BDB049695
Molecular formula
C17H14N2O3S
Molecular weight
326.377000
Exact mass
326.072513
XLogP
3.6477
TPSA
60.3300
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
ATHCOMBSKXLIKN-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1)OCc1cc(=O)n(-c2ccccc2)s1
Aliases
BDBM50247583 (preferred) 5-Phenylureidomethyl-2-phenylisothiazol-3(2H)-one (source_name) BDBM50247583 (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:BDBM50247583 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247583 Open - 10.1016/j.bmc.2008.11.079 PMID: 19101154
PubChem CID44564008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1)OCc1cc(=O)n(-c2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049695/BDB049695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049695/BDB049695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049695/BDB049695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049695/BDB049695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049695/BDB049695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247583 IC50 >200000 nM Low DOI: 10.1016/j.bmc.2008.11.079
PMID: 19101154 		1