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1-(2-methoxybenzoyl)-1H-1,2,3-benzotriazole

E3L052681
Internal ID: BDB052681
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB052681/BDB052681.sdf
Basic Properties
Compound ID
E3L052681
Internal ID
BDB052681
Molecular formula
C14H11N3O2
Molecular weight
253.261000
Exact mass
253.085127
XLogP
2.1284
TPSA
57.0100
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 7210.00000000 nM
1 activity record(s) imported
InChIKey
NZWRTQOXOOHDTB-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)n1nnc2ccccc21
Aliases
BDBM50326570 (preferred) 1-(2-methoxybenzoyl)-1H-1,2,3-benzotriazole (source_name) BDBM50326570 (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:BDBM50326570 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50326570 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID898930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052681/BDB052681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052681/BDB052681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052681/BDB052681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052681/BDB052681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052681/BDB052681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50326570 IC50 7210 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1