< Back to small molecule database

BDBM50346569

E3L053351
Internal ID: BDB053351
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053351/BDB053351.sdf
Basic Properties
Compound ID
E3L053351
Internal ID
BDB053351
Molecular formula
C12H6F2N2OS
Molecular weight
264.256000
Exact mass
264.016890
XLogP
2.7254
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 5900.00000000 nM
1 activity record(s) imported
InChIKey
MVKCSWCALAKZBE-UHFFFAOYSA-N
SMILES
O=c1c2cccnc2sn1-c1ccc(F)c(F)c1
Aliases
BDBM50346569 (preferred) 2-(3,4-Difluorophenyl)-[1,2]thiazolo[5,4-b]pyridin-3-one (source_name) BDBM50346569 (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:BDBM50346569 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346569 Open - 10.1016/j.bmc.2011.01.063 PMID: 21353783
PubChem CID56666478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cccnc2sn1-c1ccc(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053351/BDB053351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053351/BDB053351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053351/BDB053351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053351/BDB053351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053351/BDB053351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346569 IC50 5900 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1