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2-(3-methoxyphenyl)-4H-3,1-benzoxazin-4-one

E3L001783
Internal ID: BDB001783
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001783/BDB001783.sdf
Basic Properties
Compound ID
E3L001783
Internal ID
BDB001783
Molecular formula
C15H11NO3
Molecular weight
253.257000
Exact mass
253.073893
XLogP
2.8636
TPSA
52.3300
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DVJLPHFMBUSVQN-UHFFFAOYSA-N
SMILES
COc1cccc(-c2nc3ccccc3c(=O)o2)c1
Aliases
BDBM33473 (preferred) 2-(3-methoxyphenyl)-4H-3,1-benzoxazin-4-one (source_name) BDBM33473 (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:BDBM33473 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33473 Open - 10.7270/Q2PV6HQB
PubChem CID699931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nc3ccccc3c(=O)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001783/BDB001783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001783/BDB001783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001783/BDB001783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001783/BDB001783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001783/BDB001783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33473 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1