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Methyl 3-[(5-chloroisothiazol-3-yl)amino]propanoate

E3L049725
Internal ID: BDB049725
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049725/BDB049725.sdf
Basic Properties
Compound ID
E3L049725
Internal ID
BDB049725
Molecular formula
C7H9ClN2O2S
Molecular weight
220.681000
Exact mass
220.007326
XLogP
1.7715
TPSA
51.2200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
13 / 1
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UUOSWKYOQUIKPY-UHFFFAOYSA-N
SMILES
COC(=O)CCNc1cc(Cl)sn1
Aliases
BDBM50247870 (preferred) Methyl 3-[(5-chloroisothiazol-3-yl)amino]propanoate (source_name) BDBM50247870 (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:BDBM50247870 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50247870 Open - 10.1016/j.bmc.2008.12.008 PMID: 19111471
PubChem CID42609919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCNc1cc(Cl)sn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049725/BDB049725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049725/BDB049725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049725/BDB049725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049725/BDB049725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049725/BDB049725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50247870 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2008.12.008
PMID: 19111471 		1