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6-(Furan-2-yl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4-one

E3L002445
Internal ID: BDB002445
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002445/BDB002445.sdf
Basic Properties
Compound ID
E3L002445
Internal ID
BDB002445
Molecular formula
C15H9N3O3
Molecular weight
279.255000
Exact mass
279.064391
XLogP
2.6337
TPSA
74.0600
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 18237.00000000 nM
1 activity record(s) imported
InChIKey
ITKDRIBPGQEEOY-UHFFFAOYSA-N
SMILES
O=c1oc(-c2ccco2)nc2c1cnn2-c1ccccc1
Aliases
BDBM45314 (preferred) 6-(Furan-2-yl)-1-phenylpyrazolo[3,4-d][1,3]oxazin-4-one (source_name) BDBM45314 (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:BDBM45314 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45314 Open - 10.7270/Q21G0JQS
PubChem CID656157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1oc(-c2ccco2)nc2c1cnn2-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002445/BDB002445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002445/BDB002445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002445/BDB002445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002445/BDB002445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002445/BDB002445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45314 IC50 18237 nM Low DOI: 10.7270/Q21G0JQS 1