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BDBM50346559

E3L053341
Internal ID: BDB053341
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB053341/BDB053341.sdf
Basic Properties
Compound ID
E3L053341
Internal ID
BDB053341
Molecular formula
C14H9F3N2OS
Molecular weight
310.300000
Exact mass
310.038769
XLogP
3.5251
TPSA
34.8900
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2850.00000000 nM
5 activity record(s) imported
InChIKey
UQVNCGIZTSUQOC-UHFFFAOYSA-N
SMILES
O=c1c2cccnc2sn1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM50346559 (preferred) 2-(4-(Trifluoromethyl)benzyl)isothiazolo[5,4-b]pyridin-3(2H)-one (source_name) BDBM50346559 (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:BDBM50346559 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50346559 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50346559 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346559 Open - 10.1016/j.ejmech.2020.112861; 10.1016/j.bmc.2011.01.063 PMID: 33045661; 21353783
PubChem CID53257845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cccnc2sn1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053341/BDB053341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053341/BDB053341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053341/BDB053341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053341/BDB053341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053341/BDB053341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50346559 IC50 2850 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346559 IC50 25500 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346559 IC50 130000 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50346559 IC50 130000 nM Low DOI: 10.1016/j.bmc.2011.01.063
PMID: 21353783 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50346559 IC50 5920 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1