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2-Methyl-5-thiophen-2-ylthieno[2,3-d][1,3]oxazin-4-one

E3L002086
Internal ID: BDB002086
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002086/BDB002086.sdf
Basic Properties
Compound ID
E3L002086
Internal ID
BDB002086
Molecular formula
C11H7NO2S2
Molecular weight
249.316000
Exact mass
248.991820
XLogP
3.2864
TPSA
43.1000
HBA / HBD
5 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 29262.00000000 nM
1 activity record(s) imported
InChIKey
DGPHFMOEGCZWOK-UHFFFAOYSA-N
SMILES
Cc1nc2scc(-c3cccs3)c2c(=O)o1
Aliases
BDBM40930 (preferred) 2-Methyl-5-thiophen-2-ylthieno[2,3-d][1,3]oxazin-4-one (source_name) BDBM40930 (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:BDBM40930 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40930 Open - 10.7270/Q21G0JQS
PubChem CID804822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2scc(-c3cccs3)c2c(=O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002086/BDB002086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002086/BDB002086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002086/BDB002086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002086/BDB002086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002086/BDB002086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40930 IC50 29262 nM Low DOI: 10.7270/Q21G0JQS 1