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BDBM50247871

E3L049726
Internal ID: BDB049726
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049726/BDB049726.sdf
Basic Properties
Compound ID
E3L049726
Internal ID
BDB049726
Molecular formula
C15H15ClN2O5S
Molecular weight
370.814000
Exact mass
370.039020
XLogP
2.8750
TPSA
86.6300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
KAYBXJOOGCABPL-UHFFFAOYSA-N
SMILES
COC(=O)CCn1sc(Cl)c(NC(=O)OCc2ccccc2)c1=O
Aliases
BDBM50247871 (preferred) Methyl 3-[4-{[(benzyloxy)carbonyl]amino}-5-chloro-3-oxoisothiazol-2(3H)-yl]propanoate (source_name) BDBM50247871 (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:BDBM50247871 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247871 Open - 10.1016/j.bmc.2008.12.008 PMID: 19111471
PubChem CID42609918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCn1sc(Cl)c(NC(=O)OCc2ccccc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049726/BDB049726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049726/BDB049726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049726/BDB049726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049726/BDB049726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049726/BDB049726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247871 IC50 4900 nM Low DOI: 10.1016/j.bmc.2008.12.008
PMID: 19111471 		1