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N-(4-oxo-1,3-benzothiazin-2-yl)acetamide

E3L001996
Internal ID: BDB001996
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001996/BDB001996.sdf
Basic Properties
Compound ID
E3L001996
Internal ID
BDB001996
Molecular formula
C10H8N2O2S
Molecular weight
220.253000
Exact mass
220.030648
XLogP
1.6149
TPSA
59.0600
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IWJVWMRNUZDTCR-UHFFFAOYSA-N
SMILES
CC(=O)Nc1nc(=O)c2ccccc2s1
Aliases
BDBM40329 (preferred) N-(4-oxo-1,3-benzothiazin-2-yl)acetamide (source_name) BDBM40329 (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:BDBM40329 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40329 Open - 10.7270/Q2BC3WZZ
PubChem CID646071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1nc(=O)c2ccccc2s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001996/BDB001996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001996/BDB001996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001996/BDB001996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001996/BDB001996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001996/BDB001996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40329 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1