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3-Ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium;iodide

E3L001871
Internal ID: BDB001871
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001871/BDB001871.sdf
Basic Properties
Compound ID
E3L001871
Internal ID
BDB001871
Molecular formula
C12H16NS+
Molecular weight
206.334000
Exact mass
206.099797
XLogP
3.1340
TPSA
3.8800
HBA / HBD
1 / 0
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DWAYPSLRVMMQPW-UHFFFAOYSA-N
SMILES
CC[n+]1c(C)sc2c(C)cc(C)cc21
Aliases
BDBM34719 (preferred) 3-Ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium;iodide (source_name) BDBM34719 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM34719 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34719 Open - 10.7270/Q2HD7T4S
PubChem CID807555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[n+]1c(C)sc2c(C)cc(C)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001871/BDB001871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001871/BDB001871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001871/BDB001871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001871/BDB001871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001871/BDB001871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM34719 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1