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8-methyl-4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one

E3L002873
Internal ID: BDB002873
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002873/BDB002873.sdf
Basic Properties
Compound ID
E3L002873
Internal ID
BDB002873
Molecular formula
C7H8N2O2S
Molecular weight
184.220000
Exact mass
184.030648
XLogP
0.5890
TPSA
44.1200
HBA / HBD
4 / 0
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YCQNUDLIFJZIKT-UHFFFAOYSA-N
SMILES
Cc1cc(=O)n2c(n1)SCOC2
Aliases
BDBM45743 (preferred) 8-methyl-4H-pyrimido[2,1-d][1,3,5]oxathiazin-6-one (source_name) BDBM45743 (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:BDBM45743 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45743 Open - 10.7270/Q21G0JQS
PubChem CID2732927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)n2c(n1)SCOC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002873/BDB002873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002873/BDB002873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002873/BDB002873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002873/BDB002873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002873/BDB002873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45743 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1