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1,2-Bis(isothiazol-5-yl)disulfane

E3L046873
Internal ID: BDB046873
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB046873/BDB046873.sdf
Basic Properties
Compound ID
E3L046873
Internal ID
BDB046873
Molecular formula
C6H4N2S4
Molecular weight
232.380000
Exact mass
231.925732
XLogP
3.3990
TPSA
25.7800
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 35000.00000000 nM
2 activity record(s) imported
InChIKey
MLRAMCAHIWHWRM-UHFFFAOYSA-N
SMILES
c1cc(SSc2ccns2)sn1
Aliases
BDBM50151660 (preferred) 1,2-Bis(isothiazol-5-yl)disulfane (source_name) BDBM50151660 (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:BDBM50151660 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50151660 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151660 Open - 10.1021/acs.jmedchem.5b01502 PMID: 26701186
PubChem CID72201043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(SSc2ccns2)sn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046873/BDB046873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046873/BDB046873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046873/BDB046873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046873/BDB046873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046873/BDB046873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50151660 IC50 35000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50151660 IC50 58000 nM Low DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1