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2-(4-Fluorophenyl)isothiazolo[5,4-b]pyridin-3(2H)-one

E3L053336
Internal ID: BDB053336
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053336/BDB053336.sdf
Basic Properties
Compound ID
E3L053336
Internal ID
BDB053336
Molecular formula
C12H7FN2OS
Molecular weight
246.266000
Exact mass
246.026312
XLogP
2.5863
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 720.00000000 nM
9 activity record(s) imported
InChIKey
QMCIVCACYJRAAY-UHFFFAOYSA-N
SMILES
O=c1c2cccnc2sn1-c1ccc(F)cc1
Aliases
BDBM50346554 (preferred) 2-(4-Fluorophenyl)isothiazolo[5,4-b]pyridin-3(2H)-one (source_name) BDBM50346554 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50346554 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50346554 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50346554 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346554 Open - 10.1016/j.bmc.2018.07.048; 10.1021/acs.jmedchem.9b01721; 10.1016/j.ejmech.2020.112861; 10.1016/j.bmc.2011.01.063 PMID: 30297119; 31910017; 33045661; 21353783
PubChem CID9992116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cccnc2sn1-c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053336/BDB053336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053336/BDB053336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053336/BDB053336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053336/BDB053336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053336/BDB053336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50346554 IC50 2490 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50346554 IC50 2500 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346554 IC50 1640 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346554 IC50 9740 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346554 IC50 720 nM Moderate DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346554 IC50 9700 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50346554 IC50 10000 nM Low DOI: 10.1021/acs.jmedchem.9b01721
PMID: 31910017 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50346554 IC50 5350 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50346554 IC50 5400 nM Low DOI: 10.1016/j.bmc.2018.07.048
PMID: 30297119 		1