< Back to small molecule database

3-methyl-6-amino-2(3H)-benzothiazolone

E3L049872
Internal ID: BDB049872
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB049872/BDB049872.sdf
Basic Properties
Compound ID
E3L049872
Internal ID
BDB049872
Molecular formula
C8H8N2OS
Molecular weight
180.232000
Exact mass
180.035734
XLogP
1.1822
TPSA
48.0200
HBA / HBD
3 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
STDGBEKVJJKVNB-UHFFFAOYSA-N
SMILES
Cn1c(=O)sc2cc(N)ccc21
Aliases
BDBM50250886 (preferred) 3-methyl-6-amino-2(3H)-benzothiazolone (source_name) BDBM50250886 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50250886 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50250886 Open - 10.1021/acs.jmedchem.7b01372 PMID: 29155580
PubChem CID10442296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)sc2cc(N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049872/BDB049872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049872/BDB049872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049872/BDB049872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049872/BDB049872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049872/BDB049872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50250886 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.7b01372
PMID: 29155580 		1