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2-(5-bromo-2-furyl)-4H-3,1-benzoxazin-4-one

E3L002090
Internal ID: BDB002090
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002090/BDB002090.sdf
Basic Properties
Compound ID
E3L002090
Internal ID
BDB002090
Molecular formula
C12H6BrNO3
Molecular weight
292.088000
Exact mass
290.953105
XLogP
3.2105
TPSA
56.2400
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KLVPWMXJWCYAKX-UHFFFAOYSA-N
SMILES
O=c1oc(-c2ccc(Br)o2)nc2ccccc12
Aliases
BDBM41004 (preferred) 2-(5-bromo-2-furyl)-4H-3,1-benzoxazin-4-one (source_name) BDBM41004 (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:BDBM41004 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41004 Open - 10.7270/Q21G0JQS
PubChem CID1254875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1oc(-c2ccc(Br)o2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002090/BDB002090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002090/BDB002090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002090/BDB002090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002090/BDB002090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002090/BDB002090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM41004 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1