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BDBM45578

E3L002708
Internal ID: BDB002708
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002708/BDB002708.sdf
Basic Properties
Compound ID
E3L002708
Internal ID
BDB002708
Molecular formula
C17H14N2O7
Molecular weight
358.306000
Exact mass
358.080101
XLogP
2.6924
TPSA
113.9300
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 3730.00000000 nM
1 activity record(s) imported
InChIKey
BJSCEFMPZLTJAD-UHFFFAOYSA-N
SMILES
COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC
Aliases
BDBM45578 (preferred) 6,7-dimethoxy-2-[(2-nitrophenoxy)methyl]-4H-3,1-benzoxazin-4-one (source_name) BDBM45578 (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:BDBM45578 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45578 Open - 10.7270/Q21G0JQS
PubChem CID1312679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002708/BDB002708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002708/BDB002708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002708/BDB002708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002708/BDB002708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002708/BDB002708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45578 IC50 3730 nM Low DOI: 10.7270/Q21G0JQS 1