< Back to small molecule database

1-[2-(ethylthio)benzoyl]-1H-1,2,3-benzotriazole

E3L001640
Internal ID: BDB001640
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001640/BDB001640.sdf
Basic Properties
Compound ID
E3L001640
Internal ID
BDB001640
Molecular formula
C15H13N3OS
Molecular weight
283.356000
Exact mass
283.077933
XLogP
3.2318
TPSA
47.7800
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 10321.00000000 nM
1 activity record(s) imported
InChIKey
PAADVYQHTJOJPN-UHFFFAOYSA-N
SMILES
CCSc1ccccc1C(=O)n1nnc2ccccc21
Aliases
BDBM32787 (preferred) 1-[2-(ethylthio)benzoyl]-1H-1,2,3-benzotriazole (source_name) BDBM32787 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM32787 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32787 Open - 10.7270/Q21G0JQS
PubChem CID2212050 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSc1ccccc1C(=O)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001640/BDB001640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001640/BDB001640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001640/BDB001640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001640/BDB001640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001640/BDB001640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32787 IC50 10321 nM Low DOI: 10.7270/Q21G0JQS 1